C113H108ClFN16O9 — CID 159387230
N-(2-bicyclo[2.2.1]heptanyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(phenylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;2-[4-[(4-fluorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide;2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide (PubChem CID 159387230) has the molecular formula C113H108ClFN16O9 and a molecular weight of 1888.66 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(phenylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;2-[4-[(4-fluorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide;2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide.
| Compound Name | N-(2-bicyclo[2.2.1]heptanyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(phenylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;2-[4-[(4-fluorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide;2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide |
|---|---|
| PubChem CID | 159387230 |
| Molecular Formula | C113H108ClFN16O9 |
| Molecular Weight | 1888.66 g/mol |
| Exact Mass | 1886.82 |
| IUPAC Name | N-(2-bicyclo[2.2.1]heptanyl)-2-[4-[(4-chlorophenyl)carbamoyl]phenyl]-3H-benzimidazole-5-carboxamide;N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(phenylcarbamoyl)phenyl]-3H-benzimidazole-5-carboxamide;2-[4-[(4-fluorophenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide;2-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-N-(4-methylcyclohexyl)-3H-benzimidazole-5-carboxamide |
| SMILES | CC1CCC(NC(=O)c2ccc3nc(-c4ccc(C(=O)Nc5ccc(F)cc5)cc4)[nH]c3c2)CC1.COc1ccc(NC(=O)c2ccc(-c3nc4ccc(C(=O)NC5CCC(C)CC5)cc4[nH]3)cc2)cc1.O=C(Nc1ccc(Cl)cc1)c1ccc(-c2nc3ccc(C(=O)NC4CC5CCC4C5)cc3[nH]2)cc1.O=C(Nc1ccccc1)c1ccc(-c2nc3ccc(C(=O)NC4CC5CCC4C5)cc3[nH]2)cc1 |
| InChI | InChI=1S/C29H30N4O3.C28H25ClN4O2.C28H27FN4O2.C28H26N4O2/c1-18-3-10-22(11-4-18)31-29(35)21-9-16-25-26(17-21)33-27(32-25)19-5-7-20(8-6-19)28(34)30-23-12-14-24(36-2)15-13-23;29-21-8-10-22(11-9-21)30-27(34)18-5-3-17(4-6-18)26-31-23-12-7-20(15-25(23)32-26)28(35)33-24-14-16-1-2-19(24)13-16;1-17-2-11-22(12-3-17)31-28(35)20-8-15-24-25(16-20)33-26(32-24)18-4-6-19(7-5-18)27(34)30-23-13-9-21(29)10-14-23;33-27(29-22-4-2-1-3-5-22)19-10-8-18(9-11-19)26-30-23-13-12-21(16-25(23)31-26)28(34)32-24-15-17-6-7-20(24)14-17/h5-9,12-18,22H,3-4,10-11H2,1-2H3,(H,30,34)(H,31,35)(H,32,33);3-12,15-16,19,24H,1-2,13-14H2,(H,30,34)(H,31,32)(H,33,35);4-10,13-17,22H,2-3,11-12H2,1H3,(H,30,34)(H,31,35)(H,32,33);1-5,8-13,16-17,20,24H,6-7,14-15H2,(H,29,33)(H,30,31)(H,32,34) |
| InChIKey | LLQOXJNROJITSS-UHFFFAOYSA-N |
| XLogP | 23.18 |
| TPSA | 356.75 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 140 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1888.66 |
| LogP ≤ 5 | 23.18 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 13 |