Chemical : (2-Chloro-5,6-difluoro-3-methylphenyl){4-[4-fluoro-2-nitro-5-(piperidin-1-yl)phenyl]piperazin-1-yl}methanone
Casrn : 6042-02-0 |
MolName : (2-Chloro-5,6-difluoro-3-methylphenyl){4-[4-fluoro-2-nitro-5-(piperidin-1-yl)phenyl]piperazin-1-yl}methanone |
MolecularFormula : C23H24N4O3ClF3 |
Smiles : Cc(c(Cl)c1C(N(CC2)CCN2c(cc(c(F)c2)N3CCCCC3)c2[N+]([O-])=O)=O)cc(F)c1F |
InChI : InChI=1S/C23H24ClF3N4O3/c1-14-11-16(26)22(27)20(21(14)24)23(32)30-9-7-29(8-10-30)18-13-17(28-5-3-2-4-6-28)15(25)12-19(18)31(33)34/h11-13H,2-10H2,1H3 |
InChIK : HDIQYDNMYUHVAT-UHFFFAOYSA-N |
CanonicalSyTyLFy : 589e58a75e7d088b |
TotalMolweight : 496.916 |
Molweight : 496.916 |
MonoisotopicMass : 496.148902 |
CLogP : 4.1022 |
CLogS : -6.147 |
H Acceptors : 7 |
TotalSurfaceArea : 348.91 |
Relative PSA : 0.15508 |
PolarSurfaceArea : 72.61 |
Druglikeness : -1.5467 |
Mutagenic : none |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : aromatic nitro; polyhalo aromati |
Shape Index : 0.47059 |
Molecula Flexibility : 0.4965 |
Molecular Complexity : 0.90999 |
Fragments : 1 |
Non HAtoms : 34 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
Symmetricatoms : 4 |
Amides : 1 |
Amines : 2 |
Aromatic Amines : 2 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
2 Click to Load Molecule - (2-Chloro-5,6-difluoro-3-methylphenyl){4-[4-fluoro-2-nitro-5-(piperidin-1-yl)phenyl]piperazin-1-yl}methanone
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