C122H118F24N20O12 — CID 160619256
4-[[[2,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid;4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 160619256) has the molecular formula C122H118F24N20O12 and a molecular weight of 2512.37 g/mol. Its IUPAC name is 4-[[[2,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid;4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide.
| Compound Name | 4-[[[2,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid;4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide |
|---|---|
| PubChem CID | 160619256 |
| Molecular Formula | C122H118F24N20O12 |
| Molecular Weight | 2512.37 g/mol |
| Exact Mass | 2510.89 |
| IUPAC Name | 4-[[[2,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid;3-[[4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]benzoyl]amino]propanoic acid;4-[[N-[[2,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-cyclohexylanilino]methyl]-N-(2H-tetrazol-5-yl)benzamide |
| SMILES | CC(C)(C)C1CCC(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)C(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)CC1.O=C(Nc1nn[nH]n1)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)c2ccc(C3CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)c2ccc(C3=CCCCC3)cc2)cc1.O=C(O)CCNC(=O)c1ccc(CN(C(=O)Nc2cc(C(F)(F)F)ccc2C(F)(F)F)c2ccc(C3CCCCC3)cc2)cc1 |
| InChI | InChI=1S/C32H31F6N3O4.C32H29F6N3O4.C30H27F6N7O2.C28H31F6N7O2/c2*33-31(34,35)24-12-15-26(32(36,37)38)27(18-24)40-30(45)41(25-13-10-22(11-14-25)21-4-2-1-3-5-21)19-20-6-8-23(9-7-20)29(44)39-17-16-28(42)43;31-29(32,33)22-12-15-24(30(34,35)36)25(16-22)37-28(45)43(23-13-10-20(11-14-23)19-4-2-1-3-5-19)17-18-6-8-21(9-7-18)26(44)38-27-39-41-42-40-27;1-26(2,3)18-8-11-20(12-9-18)41(15-16-4-6-17(7-5-16)23(42)36-24-37-39-40-38-24)25(43)35-22-14-19(27(29,30)31)10-13-21(22)28(32,33)34/h6-15,18,21H,1-5,16-17,19H2,(H,39,44)(H,40,45)(H,42,43);4,6-15,18H,1-3,5,16-17,19H2,(H,39,44)(H,40,45)(H,42,43);6-16,19H,1-5,17H2,(H,37,45)(H2,38,39,40,41,42,44);4-7,10,13-14,18,20H,8-9,11-12,15H2,1-3H3,(H,35,43)(H2,36,37,38,39,40,42) |
| InChIKey | RGMJPLWSJWIUOG-UHFFFAOYSA-N |
| XLogP | 31.24 |
| TPSA | 429.28 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 178 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2512.37 |
| LogP ≤ 5 | 31.24 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 16 |