A1BVU
Summary
| Name: | N-[3-(difluoromethyl)phenyl]-5-[{[(1s,4s)-4-hydroxycyclohexyl]amino}(oxo)acetyl]-1,2,4-trimethyl-1H-pyrrole-3-carboxamide |
| Formula: | C23 H27 F2 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 447.475 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[3-(difluoromethyl)phenyl]-5-[{[(1s,4s)-4-hydroxycyclohexyl]amino}(oxo)acetyl]-1,2,4-trimethyl-1H-pyrrole-3-carboxamide |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[3-[bis(fluoranyl)methyl]phenyl]-1,2,4-trimethyl-5-[2-[(4-oxidanylcyclohexyl)amino]-2-oxidanylidene-ethanoyl]pyrrole-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Cc1c(c(C)n(C)c1C(=O)C(=O)NC1CCC(O)CC1)C(=O)Nc1cc(ccc1)C(F)F |
| InChI | InChI | 1.06 | InChI=1S/C23H27F2N3O4/c1-12-18(22(31)27-16-6-4-5-14(11-16)21(24)25)13(2)28(3)19(12)20(30)23(32)26-15-7-9-17(29)10-8-15/h4-6,11,15,17,21,29H,7-10H2,1-3H3,(H,26,32)(H,27,31)/t15-,17+ |
| InChIKey | InChI | 1.06 | ZUNIWKRJDDBEPY-WOVMCDHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1c(C)c(c(C)c1C(=O)C(=O)N[C@@H]2CC[C@H](O)CC2)C(=O)Nc3cccc(c3)C(F)F |
| SMILES | CACTVS | 3.385 | Cn1c(C)c(c(C)c1C(=O)C(=O)N[CH]2CC[CH](O)CC2)C(=O)Nc3cccc(c3)C(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(n(c1C(=O)C(=O)NC2CCC(CC2)O)C)C)C(=O)Nc3cccc(c3)C(F)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(n(c1C(=O)C(=O)NC2CCC(CC2)O)C)C)C(=O)Nc3cccc(c3)C(F)F |
