C140H178Cl6F4N16O12 — CID 167711969
(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-phenylpropanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-phenylpropanamide;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide (PubChem CID 167711969) has the molecular formula C140H178Cl6F4N16O12 and a molecular weight of 2565.77 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-phenylpropanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-phenylpropanamide;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide.
| Compound Name | (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-phenylpropanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-phenylpropanamide;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide |
|---|---|
| PubChem CID | 167711969 |
| Molecular Formula | C140H178Cl6F4N16O12 |
| Molecular Weight | 2565.77 g/mol |
| Exact Mass | 2561.19 |
| IUPAC Name | (3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-phenylpropanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-cyclopropyl-3-phenylpropanamide;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-4-cyclopropyl-3-pyridin-3-ylbutanamide;(3S)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide;(3R)-N-[(2S)-3-(3-chloro-4-hydroxyphenyl)-2-(dimethylamino)propyl]-3-[1-(1,1-difluoroethyl)cyclopropyl]-3-pyridin-4-ylpropanamide |
| SMILES | CN(C)[C@H](CNC(=O)CC(CC1CC1)c1cccnc1)Cc1ccc(O)c(Cl)c1.CN(C)[C@H](CNC(=O)C[C@@H](c1ccccc1)C1CC1)Cc1ccc(O)c(Cl)c1.CN(C)[C@H](CNC(=O)C[C@@H](c1ccncc1)C1(C(C)(F)F)CC1)Cc1ccc(O)c(Cl)c1.CN(C)[C@H](CNC(=O)C[C@H](CC1CC1)c1cccnc1)Cc1ccc(O)c(Cl)c1.CN(C)[C@H](CNC(=O)C[C@H](c1ccccc1)C1CC1)Cc1ccc(O)c(Cl)c1.CN(C)[C@H](CNC(=O)C[C@H](c1ccncc1)C1(C(C)(F)F)CC1)Cc1ccc(O)c(Cl)c1 |
| InChI | InChI=1S/2C24H30ClF2N3O2.2C23H30ClN3O2.2C23H29ClN2O2/c2*1-23(26,27)24(8-9-24)19(17-6-10-28-11-7-17)14-22(32)29-15-18(30(2)3)12-16-4-5-21(31)20(25)13-16;2*1-27(2)20(11-17-7-8-22(28)21(24)12-17)15-26-23(29)13-19(10-16-5-6-16)18-4-3-9-25-14-18;2*1-26(2)19(12-16-8-11-22(27)21(24)13-16)15-25-23(28)14-20(18-9-10-18)17-6-4-3-5-7-17/h2*4-7,10-11,13,18-19,31H,8-9,12,14-15H2,1-3H3,(H,29,32);2*3-4,7-9,12,14,16,19-20,28H,5-6,10-11,13,15H2,1-2H3,(H,26,29);2*3-8,11,13,18-20,27H,9-10,12,14-15H2,1-2H3,(H,25,28)/t18-,19+;18-,19-;19?,20-;19-,20-;19-,20+;19-,20-/m000000/s1 |
| InChIKey | ZYYMTWBJBCMMPU-AWBCSWNPSA-N |
| XLogP | 25.72 |
| TPSA | 366.98 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 58 |
| Heavy Atoms | 178 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2565.77 |
| LogP ≤ 5 | 25.72 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 22 |