C237H236F7N21O16S6 — CID 167560818
1-[2-(2-aminophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;cis-(1R,3S)-3-[2-(2-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]pentan-1-one (PubChem CID 167560818) has the molecular formula C237H236F7N21O16S6 and a molecular weight of 3960.01 g/mol. Its IUPAC name is 1-[2-(2-aminophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;cis-(1R,3S)-3-[2-(2-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]pentan-1-one.
| Compound Name | 1-[2-(2-aminophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;cis-(1R,3S)-3-[2-(2-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]pentan-1-one |
|---|---|
| PubChem CID | 167560818 |
| Molecular Formula | C237H236F7N21O16S6 |
| Molecular Weight | 3960.01 g/mol |
| Exact Mass | 3956.65 |
| IUPAC Name | 1-[2-(2-aminophenyl)-1-[(1S,3R)-3-[2-(5-ethynylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one;cis-(1R,3S)-3-[2-(2-cyanophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;cis-(1R,3S)-3-[2-(2-fluorophenyl)-5-propanoylbenzimidazol-1-yl]-N-phenylcyclohexane-1-carboxamide;bis(1-[6-fluoro-2-(2-fluorophenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);bis(1-[6-fluoro-2-(2-methylphenyl)-1-[(1S,3R)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]benzimidazol-5-yl]propan-1-one);1-[1-[(1R,3S)-3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]cyclohexyl]-2-pyridin-2-ylbenzimidazol-5-yl]pentan-1-one |
| SMILES | C#Cc1ccc(C(=O)C[C@@H]2CCC[C@H](n3c(-c4ccccc4N)nc4cc(C(=O)CC)ccc43)C2)s1.CCC(=O)c1cc2nc(-c3ccccc3C)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccc3C)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1cc2nc(-c3ccccc3F)n([C@H]3CCC[C@@H](CC(=O)c4ccc(C)s4)C3)c2cc1F.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1C#N)n2[C@H]1CCC[C@@H](C(=O)Nc2ccccc2)C1.CCC(=O)c1ccc2c(c1)nc(-c1ccccc1F)n2[C@H]1CCC[C@@H](C(=O)Nc2ccccc2)C1.CCCCC(=O)c1ccc2c(c1)nc(-c1ccccn1)n2[C@@H]1CCC[C@H](CC(=O)c2ccc(C)s2)C1 |
| InChI | InChI=1S/2C30H31FN2O2S.C30H28N4O2.C30H33N3O2S.C30H29N3O2S.2C29H28F2N2O2S.C29H28FN3O2/c2*1-4-27(34)23-16-25-26(17-24(23)31)33(30(32-25)22-11-6-5-8-18(22)2)21-10-7-9-20(14-21)15-28(35)29-13-12-19(3)36-29;1-2-28(35)20-15-16-27-26(18-20)33-29(25-14-7-6-9-22(25)19-31)34(27)24-13-8-10-21(17-24)30(36)32-23-11-4-3-5-12-23;1-3-4-11-27(34)22-13-14-26-25(19-22)32-30(24-10-5-6-16-31-24)33(26)23-9-7-8-21(17-23)18-28(35)29-15-12-20(2)36-29;1-3-22-13-15-29(36-22)28(35)17-19-8-7-9-21(16-19)33-26-14-12-20(27(34)4-2)18-25(26)32-30(33)23-10-5-6-11-24(23)31;2*1-3-26(34)21-15-24-25(16-23(21)31)33(29(32-24)20-9-4-5-10-22(20)30)19-8-6-7-18(13-19)14-27(35)28-12-11-17(2)36-28;1-2-27(34)19-15-16-26-25(18-19)32-28(23-13-6-7-14-24(23)30)33(26)22-12-8-9-20(17-22)29(35)31-21-10-4-3-5-11-21/h2*5-6,8,11-13,16-17,20-21H,4,7,9-10,14-15H2,1-3H3;3-7,9,11-12,14-16,18,21,24H,2,8,10,13,17H2,1H3,(H,32,36);5-6,10,12-16,19,21,23H,3-4,7-9,11,17-18H2,1-2H3;1,5-6,10-15,18-19,21H,4,7-9,16-17,31H2,2H3;2*4-5,9-12,15-16,18-19H,3,6-8,13-14H2,1-2H3;3-7,10-11,13-16,18,20,22H,2,8-9,12,17H2,1H3,(H,31,35)/t2*20-,21+;21-,24+;21-,23+;19-,21+;2*18-,19+;20-,22+/m11101111/s1 |
| InChIKey | DPZWTVINEUGJSK-MHFWKIKISA-N |
| XLogP | 60.25 |
| TPSA | 502.44 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 56 |
| Heavy Atoms | 287 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3960.01 |
| LogP ≤ 5 | 60.25 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 41 |