Chemical : (2R)-N-[4-Bromo-2-(trifluoromethyl)phenyl]-2-{4-[(4-chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}pyrrolidine-1-carboxamide
Casrn : 1140490-60-3 |
MolName : (2R)-N-[4-Bromo-2-(trifluoromethyl)phenyl]-2-{4-[(4-chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}pyrrolidine-1-carboxamide |
MolecularFormula : C22H20N5OBrClF3 |
Smiles : Cc1nnc([C@@H](CCC2)N2C(Nc(cc2)c(C(F)(F)F)cc2Br)=O)n1Cc(cc1)ccc1Cl |
InChI : InChI=1S/C22H20BrClF3N5O/c1-13-29-30-20(32(13)12-14-4-7-16(24)8-5-14)19-3-2-10-31(19)21(33)28-18-9-6-15(23)11-17(18)22(25,26)27/h4-9,11,19H,2-3,10,12H2,1H3,(H,28,33)/t19-/m1/s1 |
InChIK : PSARYYVIZYXDOR-LJQANCHMSA-N |
CanonicalSyTyLFy : 63ba71790ee61d3a |
TotalMolweight : 542.786 |
Molweight : 542.786 |
MonoisotopicMass : 541.049182 |
CLogP : 5.2286 |
CLogS : -4.218 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 348.82 |
Relative PSA : 0.16301 |
PolarSurfaceArea : 63.05 |
Druglikeness : -3.489 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.51515 |
Molecula Flexibility : 0.43623 |
Molecular Complexity : 0.87083 |
Fragments : 1 |
Non HAtoms : 33 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 7 |
Symmetricatoms : 4 |
Amides : 2 |
Aromatic Nitrogens : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
2 Click to Load Molecule - (2R)-N-[4-Bromo-2-(trifluoromethyl)phenyl]-2-{4-[(4-chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}pyrrolidine-1-carboxamide
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