C112H111F12N27O4 — CID 159671119
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone (PubChem CID 159671119) has the molecular formula C112H111F12N27O4 and a molecular weight of 2127.28 g/mol. Its IUPAC name is N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone.
| Compound Name | N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone |
|---|---|
| PubChem CID | 159671119 |
| Molecular Formula | C112H111F12N27O4 |
| Molecular Weight | 2127.28 g/mol |
| Exact Mass | 2125.91 |
| IUPAC Name | N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;N-[2-(dimethylamino)ethyl]-1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazole-4-carboxamide;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperazin-1-ylmethanone;[1-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-piperidin-1-ylmethanone |
| SMILES | C[C@H](Nc1nccc(-n2cc(C(=O)N3CCCCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)N3CCNCC3)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)NCCN(C)C)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.C[C@H](Nc1nccc(-n2cc(C(=O)N[C@@H]3CN4CCC3CC4)nc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1 |
| InChI | InChI=1S/C30H30F3N7O.C28H27F3N6O.C27H26F3N7O.C27H28F3N7O/c1-19(20-6-3-2-4-7-20)35-29-34-13-10-26(38-29)40-18-25(28(41)37-24-17-39-14-11-21(24)12-15-39)36-27(40)22-8-5-9-23(16-22)30(31,32)33;1-19(20-9-4-2-5-10-20)33-27-32-14-13-24(35-27)37-18-23(26(38)36-15-6-3-7-16-36)34-25(37)21-11-8-12-22(17-21)28(29,30)31;1-18(19-6-3-2-4-7-19)33-26-32-11-10-23(35-26)37-17-22(25(38)36-14-12-31-13-15-36)34-24(37)20-8-5-9-21(16-20)27(28,29)30;1-18(19-8-5-4-6-9-19)33-26-32-13-12-23(35-26)37-17-22(25(38)31-14-15-36(2)3)34-24(37)20-10-7-11-21(16-20)27(28,29)30/h2-10,13,16,18-19,21,24H,11-12,14-15,17H2,1H3,(H,37,41)(H,34,35,38);2,4-5,8-14,17-19H,3,6-7,15-16H2,1H3,(H,32,33,35);2-11,16-18,31H,12-15H2,1H3,(H,32,33,35);4-13,16-18H,14-15H2,1-3H3,(H,31,38)(H,32,33,35)/t19-,24+;19-;2*18-/m0000/s1 |
| InChIKey | MTZYJRBVFCPMEU-FUYAXEBNSA-N |
| XLogP | 20.87 |
| TPSA | 339.85 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 155 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2127.28 |
| LogP ≤ 5 | 20.87 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 27 |