C165H178F42N14O11 — CID 172951637
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-formylcyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(2-hydroxyethyl)cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(hydroxymethyl)cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(3-hydroxypropyl)cyclopentane-1-carboxamide;trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylcyclopentane-1-carboxamide (PubChem CID 172951637) has the molecular formula C165H178F42N14O11 and a molecular weight of 3331.24 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-formylcyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(2-hydroxyethyl)cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(hydroxymethyl)cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(3-hydroxypropyl)cyclopentane-1-carboxamide;trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylcyclopentane-1-carboxamide.
| Compound Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-formylcyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(2-hydroxyethyl)cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(hydroxymethyl)cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(3-hydroxypropyl)cyclopentane-1-carboxamide;trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylcyclopentane-1-carboxamide |
|---|---|
| PubChem CID | 172951637 |
| Molecular Formula | C165H178F42N14O11 |
| Molecular Weight | 3331.24 g/mol |
| Exact Mass | 3329.31 |
| IUPAC Name | N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-formylcyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-[(Z)-N'-hydroxycarbamimidoyl]cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(2-hydroxyethyl)cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(hydroxymethyl)cyclopentane-1-carboxamide;N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-(3-hydroxypropyl)cyclopentane-1-carboxamide;trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(4-fluorophenyl)piperidin-1-yl]-1-methylcyclopentane-1-carboxamide |
| SMILES | C[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccc(F)cc3)CC2)C1.N/C(=N\O)C1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CCCO)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CCO)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(CO)CCC(N2CCC(c3ccc(F)cc3)CC2)C1.O=CC1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)C1 |
| InChI | InChI=1S/C29H33F7N2O2.C28H31F7N2O2.C27H29F7N4O2.C27H29F7N2O2.C27H27F7N2O2.C27H29F7N2O/c30-24-4-2-20(3-5-24)21-7-11-38(12-8-21)25-6-10-27(17-25,9-1-13-39)26(40)37-18-19-14-22(28(31,32)33)16-23(15-19)29(34,35)36;29-23-3-1-19(2-4-23)20-6-10-37(11-7-20)24-5-8-26(16-24,9-12-38)25(39)36-17-18-13-21(27(30,31)32)15-22(14-18)28(33,34)35;28-21-3-1-17(2-4-21)18-6-9-38(10-7-18)22-5-8-25(14-22,23(35)37-40)24(39)36-15-16-11-19(26(29,30)31)13-20(12-16)27(32,33)34;2*28-22-3-1-18(2-4-22)19-6-9-36(10-7-19)23-5-8-25(14-23,16-37)24(38)35-15-17-11-20(26(29,30)31)13-21(12-17)27(32,33)34;1-25(24(37)35-16-17-12-20(26(29,30)31)14-21(13-17)27(32,33)34)9-6-23(15-25)36-10-7-19(8-11-36)18-2-4-22(28)5-3-18/h2-5,14-16,21,25,39H,1,6-13,17-18H2,(H,37,40);1-4,13-15,20,24,38H,5-12,16-17H2,(H,36,39);1-4,11-13,18,22,40H,5-10,14-15H2,(H2,35,37)(H,36,39);1-4,11-13,19,23,37H,5-10,14-16H2,(H,35,38);1-4,11-13,16,19,23H,5-10,14-15H2,(H,35,38);2-5,12-14,19,23H,6-11,15-16H2,1H3,(H,35,37)/t;;;;;23-,25+/m.....1/s1 |
| InChIKey | YZZYBVFBIFXBNB-FVMGHSBXSA-N |
| XLogP | 37.50 |
| TPSA | 330.41 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 232 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3331.24 |
| LogP ≤ 5 | 37.50 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 18 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'} |
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