C91H92Cl2F13N11O8 — CID 167658503
1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 167658503) has the molecular formula C91H92Cl2F13N11O8 and a molecular weight of 1786.69 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol.
| Compound Name | 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol |
|---|---|
| PubChem CID | 167658503 |
| Molecular Formula | C91H92Cl2F13N11O8 |
| Molecular Weight | 1786.69 g/mol |
| Exact Mass | 1784.64 |
| IUPAC Name | 1-[(2-chlorophenyl)methyl-(1-deuterio-1-pyridin-3-ylethyl)amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol;N-[(2-chlorophenyl)methyl]-3-methyl-N-[2-oxo-3-[4-(trifluoromethyl)phenoxy]propyl]imidazole-4-carboxamide;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;1-[1-(3-methylimidazol-4-yl)ethyl-[(2-methylphenyl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol |
| SMILES | Cc1ccccc1CN(CC(O)COc1ccc(C(F)(F)F)cc1)C(C)c1cncn1C.Cn1cncc1C(=O)N(CC(=O)COc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl.Cn1cncc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.[2H]C(C)(c1cccnc1)N(Cc1ccccc1Cl)CC(O)COc1ccc(C(F)(F)F)cc1 |
| InChI | InChI=1S/C24H24ClF3N2O2.C24H28F3N3O2.C22H19ClF3N3O3.C21H21F4N3O/c1-17(18-6-4-12-29-13-18)30(14-19-5-2-3-7-23(19)25)15-21(31)16-32-22-10-8-20(9-11-22)24(26,27)28;1-17-6-4-5-7-19(17)13-30(18(2)23-12-28-16-29(23)3)14-21(31)15-32-22-10-8-20(9-11-22)24(25,26)27;1-28-14-27-10-20(28)21(31)29(11-15-4-2-3-5-19(15)23)12-17(30)13-32-18-8-6-16(7-9-18)22(24,25)26;1-27-15-26-12-18(27)14-28(13-16-4-2-3-5-20(16)22)10-11-29-19-8-6-17(7-9-19)21(23,24)25/h2-13,17,21,31H,14-16H2,1H3;4-12,16,18,21,31H,13-15H2,1-3H3;2-10,14H,11-13H2,1H3;2-9,12,15H,10-11,13-14H2,1H3/i17D;;; |
| InChIKey | RPSHHQUOGQMEFI-OAKPXEMXSA-N |
| XLogP | 19.55 |
| TPSA | 190.83 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 125 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1786.69 |
| LogP ≤ 5 | 19.55 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 18 |