Chemical : (2R)-2-{4-[(4-Chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}-N-[(1S)-1-cyclohexylethyl]pyrrolidine-1-carboxamide
Casrn : 1140490-47-6 |
MolName : (2R)-2-{4-[(4-Chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}-N-[(1S)-1-cyclohexylethyl]pyrrolidine-1-carboxamide |
MolecularFormula : C23H32N5OCl |
Smiles : C[C@@H](C1CCCCC1)NC(N(CCC1)[C@H]1c1nnc(C)n1Cc(cc1)ccc1Cl)=O |
InChI : InChI=1S/C23H32ClN5O/c1-16(19-7-4-3-5-8-19)25-23(30)28-14-6-9-21(28)22-27-26-17(2)29(22)15-18-10-12-20(24)13-11-18/h10-13,16,19,21H,3-9,14-15H2,1-2H3,(H,25,30)/t16-,21+/m0/s1 |
InChIK : WAIQWZOXGVCPLU-HRAATJIYSA-N |
CanonicalSyTyLFy : 7dfa1a21eb8cc3bf |
TotalMolweight : 429.994 |
Molweight : 429.994 |
MonoisotopicMass : 429.229537 |
CLogP : 4.0561 |
CLogS : -3.103 |
H Acceptors : 6 |
H Donors : 1 |
TotalSurfaceArea : 333.53 |
Relative PSA : 0.17048 |
PolarSurfaceArea : 63.05 |
Druglikeness : 1.3188 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56667 |
Molecula Flexibility : 0.46168 |
Molecular Complexity : 0.85413 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 14 |
Symmetricatoms : 4 |
Amides : 2 |
Aromatic Nitrogens : 3 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
2 Click to Load Molecule - (2R)-2-{4-[(4-Chlorophenyl)methyl]-5-methyl-4H-1,2,4-triazol-3-yl}-N-[(1S)-1-cyclohexylethyl]pyrrolidine-1-carboxamide
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