C163H219BrF8N14O7 — CID 160700469
N-[(3S)-1-benzylpyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide (PubChem CID 160700469) has the molecular formula C163H219BrF8N14O7 and a molecular weight of 2718.52 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide.
| Compound Name | N-[(3S)-1-benzylpyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide |
|---|---|
| PubChem CID | 160700469 |
| Molecular Formula | C163H219BrF8N14O7 |
| Molecular Weight | 2718.52 g/mol |
| Exact Mass | 2715.63 |
| IUPAC Name | N-[(3S)-1-benzylpyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(4-bromophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(2-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-(3-phenylpropyl)pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide;N-[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]adamantane-1-carboxamide |
| SMILES | O=C(N[C@H]1CCN(CCCc2ccccc2)C1)C12CC3CC(CC(C3)C1)C2.O=C(N[C@H]1CCN(CCc2ccc(Br)cc2)C1)C12CC3CC(CC(C3)C1)C2.O=C(N[C@H]1CCN(CCc2cccc(C(F)(F)F)c2)C1)C12CC3CC(CC(C3)C1)C2.O=C(N[C@H]1CCN(CCc2cccc(F)c2)C1)C12CC3CC(CC(C3)C1)C2.O=C(N[C@H]1CCN(CCc2ccccc2C(F)(F)F)C1)C12CC3CC(CC(C3)C1)C2.O=C(N[C@H]1CCN(CCc2ccccc2F)C1)C12CC3CC(CC(C3)C1)C2.O=C(N[C@H]1CCN(Cc2ccccc2)C1)C12CC3CC(CC(C3)C1)C2 |
| InChI | InChI=1S/2C24H31F3N2O.C24H34N2O.C23H31BrN2O.2C23H31FN2O.C22H30N2O/c25-24(26,27)20-3-1-2-16(11-20)4-6-29-7-5-21(15-29)28-22(30)23-12-17-8-18(13-23)10-19(9-17)14-23;25-24(26,27)21-4-2-1-3-19(21)5-7-29-8-6-20(15-29)28-22(30)23-12-16-9-17(13-23)11-18(10-16)14-23;27-23(24-14-19-11-20(15-24)13-21(12-19)16-24)25-22-8-10-26(17-22)9-4-7-18-5-2-1-3-6-18;24-20-3-1-16(2-4-20)5-7-26-8-6-21(15-26)25-22(27)23-12-17-9-18(13-23)11-19(10-17)14-23;24-20-3-1-2-16(11-20)4-6-26-7-5-21(15-26)25-22(27)23-12-17-8-18(13-23)10-19(9-17)14-23;24-21-4-2-1-3-19(21)5-7-26-8-6-20(15-26)25-22(27)23-12-16-9-17(13-23)11-18(10-16)14-23;25-21(22-11-17-8-18(12-22)10-19(9-17)13-22)23-20-6-7-24(15-20)14-16-4-2-1-3-5-16/h1-3,11,17-19,21H,4-10,12-15H2,(H,28,30);1-4,16-18,20H,5-15H2,(H,28,30);1-3,5-6,19-22H,4,7-17H2,(H,25,27);1-4,17-19,21H,5-15H2,(H,25,27);1-3,11,17-19,21H,4-10,12-15H2,(H,25,27);1-4,16-18,20H,5-15H2,(H,25,27);1-5,17-20H,6-15H2,(H,23,25)/t17?,18?,19?,21-,23?;16?,17?,18?,20-,23?;19?,20?,21?,22-,24?;2*17?,18?,19?,21-,23?;16?,17?,18?,20-,23?;17?,18?,19?,20-,22?/m0000000/s1 |
| InChIKey | RQNZKPCIVXCJIQ-JDCIJNEOSA-N |
| XLogP | 28.88 |
| TPSA | 226.38 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 35 |
| Heavy Atoms | 193 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2718.52 |
| LogP ≤ 5 | 28.88 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 14 |