C140H146Cl6F3N15O16 — CID 173100793
3-chloro-N-[(2S)-1-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide (PubChem CID 173100793) has the molecular formula C140H146Cl6F3N15O16 and a molecular weight of 2564.51 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide.
| Compound Name | 3-chloro-N-[(2S)-1-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide |
|---|---|
| PubChem CID | 173100793 |
| Molecular Formula | C140H146Cl6F3N15O16 |
| Molecular Weight | 2564.51 g/mol |
| Exact Mass | 2559.92 |
| IUPAC Name | 3-chloro-N-[(2S)-1-[4-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-1-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-(4-methyl-1H-benzimidazol-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;3-chloro-N-[(2S)-4-hydroxy-1-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]butan-2-yl]-4-propan-2-yloxybenzamide |
| SMILES | CC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)cc1Cl.CC(C)Oc1ccc(C(=O)N[C@H](CCO)Cc2ccc(-c3nc4ccc(Cl)cc4[nH]3)cc2)cc1Cl.COc1ccc2nc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)[nH]c2c1.Cc1cc2nc(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)[nH]c2cc1C.Cc1cccc2[nH]c(-c3ccc(C[C@@H](CCO)NC(=O)c4ccc(OC(C)C)c(Cl)c4)cc3)nc12 |
| InChI | InChI=1S/C29H32ClN3O3.C28H27ClF3N3O3.C28H30ClN3O4.C28H30ClN3O3.C27H27Cl2N3O3/c1-17(2)36-27-10-9-22(16-24(27)30)29(35)31-23(11-12-34)15-20-5-7-21(8-6-20)28-32-25-13-18(3)19(4)14-26(25)33-28;1-16(2)38-25-10-7-19(14-22(25)29)27(37)33-21(11-12-36)13-17-3-5-18(6-4-17)26-34-23-9-8-20(28(30,31)32)15-24(23)35-26;1-17(2)36-26-11-8-20(15-23(26)29)28(34)30-21(12-13-33)14-18-4-6-19(7-5-18)27-31-24-10-9-22(35-3)16-25(24)32-27;1-17(2)35-25-12-11-21(16-23(25)29)28(34)30-22(13-14-33)15-19-7-9-20(10-8-19)27-31-24-6-4-5-18(3)26(24)32-27;1-16(2)35-25-10-7-19(14-22(25)29)27(34)30-21(11-12-33)13-17-3-5-18(6-4-17)26-31-23-9-8-20(28)15-24(23)32-26/h5-10,13-14,16-17,23,34H,11-12,15H2,1-4H3,(H,31,35)(H,32,33);3-10,14-16,21,36H,11-13H2,1-2H3,(H,33,37)(H,34,35);4-11,15-17,21,33H,12-14H2,1-3H3,(H,30,34)(H,31,32);4-12,16-17,22,33H,13-15H2,1-3H3,(H,30,34)(H,31,32);3-10,14-16,21,33H,11-13H2,1-2H3,(H,30,34)(H,31,32)/t23-;2*21-;22-;21-/m11111/s1 |
| InChIKey | KGXQXCUQMSZVHM-LYGSLGFOSA-N |
| XLogP | 29.58 |
| TPSA | 445.43 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 180 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2564.51 |
| LogP ≤ 5 | 29.58 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 21 |