C115H117F22N21O13 — CID 161327238
bis((3R)-N-(1-tert-butyl-6-cyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide);(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide;N-[1-cyclobutyl-7-fluoro-5-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;3-hydroxy-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)benzimidazol-2-yl]butanamide (PubChem CID 161327238) has the molecular formula C115H117F22N21O13 and a molecular weight of 2419.29 g/mol. Its IUPAC name is bis((3R)-N-(1-tert-butyl-6-cyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide);(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide;N-[1-cyclobutyl-7-fluoro-5-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;3-hydroxy-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)benzimidazol-2-yl]butanamide.
| Compound Name | bis((3R)-N-(1-tert-butyl-6-cyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide);(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide;N-[1-cyclobutyl-7-fluoro-5-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;3-hydroxy-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)benzimidazol-2-yl]butanamide |
|---|---|
| PubChem CID | 161327238 |
| Molecular Formula | C115H117F22N21O13 |
| Molecular Weight | 2419.29 g/mol |
| Exact Mass | 2417.88 |
| IUPAC Name | bis((3R)-N-(1-tert-butyl-6-cyano-5-methylbenzimidazol-2-yl)-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide);(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide;N-[1-cyclobutyl-7-fluoro-5-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;N-[1-(3,5-difluorophenyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide;3-hydroxy-3-methyl-N-[1-[4-(trifluoromethoxy)phenyl]-6-(trifluoromethyl)benzimidazol-2-yl]butanamide |
| SMILES | CC(C)(O)CC(=O)Nc1nc2cc(C(F)(F)F)cc(F)c2n1C1CCC1.CC(C)(O)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1-c1cc(F)cc(F)c1.CC(C)(O)CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1-c1ccc(OC(F)(F)F)cc1.CC1(n2c(NC(=O)C[C@](C)(O)c3ccc(F)cc3)nc3ccc(C#N)cc32)CCC1.Cc1cc2nc(NC(=O)C[C@@](C)(O)C(F)(F)F)n(C(C)(C)C)c2cc1C#N.Cc1cc2nc(NC(=O)C[C@@](C)(O)C(F)(F)F)n(C(C)(C)C)c2cc1C#N |
| InChI | InChI=1S/C23H23FN4O2.C20H17F6N3O3.C19H16F5N3O2.2C18H21F3N4O2.C17H19F4N3O2/c1-22(10-3-11-22)28-19-12-15(14-25)4-9-18(19)26-21(28)27-20(29)13-23(2,30)16-5-7-17(24)8-6-16;1-18(2,31)10-16(30)28-17-27-14-8-3-11(19(21,22)23)9-15(14)29(17)12-4-6-13(7-5-12)32-20(24,25)26;1-18(2,29)9-16(28)26-17-25-14-4-3-10(19(22,23)24)5-15(14)27(17)13-7-11(20)6-12(21)8-13;2*1-10-6-12-13(7-11(10)9-22)25(16(2,3)4)15(23-12)24-14(26)8-17(5,27)18(19,20)21;1-16(2,26)8-13(25)23-15-22-12-7-9(17(19,20)21)6-11(18)14(12)24(15)10-4-3-5-10/h4-9,12,30H,3,10-11,13H2,1-2H3,(H,26,27,29);3-9,31H,10H2,1-2H3,(H,27,28,30);3-8,29H,9H2,1-2H3,(H,25,26,28);2*6-7,27H,8H2,1-5H3,(H,23,24,26);6-7,10,26H,3-5,8H2,1-2H3,(H,22,23,25)/t23-;;;2*17-;/m0..11./s1 |
| InChIKey | VKXVQFIIOGXCTI-GQDYTEPFSA-N |
| XLogP | 24.89 |
| TPSA | 483.50 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 171 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2419.29 |
| LogP ≤ 5 | 24.89 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 28 |