8N4
概要
| 表記: | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid |
| 組成式: | C27 H26 F3 N3 O4 |
| 電荷: | 0 |
| 化学式量: | 513.508 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid |
| OpenEye OEToolkits | 2.0.6 | 4-[[6-(cyclohexylmethyl)pyridin-2-yl]carbonylamino]-3-[[3-(trifluoromethyloxy)phenyl]amino]benzoic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | C1CC(CCC1)Cc2cccc(n2)C(Nc3c(cc(C(O)=O)cc3)Nc4cccc(c4)OC(F)(F)F)=O |
| InChI | InChI | 1.03 | InChI=1S/C27H26F3N3O4/c28-27(29,30)37-21-10-4-8-20(16-21)32-24-15-18(26(35)36)12-13-22(24)33-25(34)23-11-5-9-19(31-23)14-17-6-2-1-3-7-17/h4-5,8-13,15-17,32H,1-3,6-7,14H2,(H,33,34)(H,35,36) |
| InChIKey | InChI | 1.03 | OQQHKPTYNRWLGC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4cccc(OC(F)(F)F)c4)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4cccc(OC(F)(F)F)c4)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)OC(F)(F)F)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(cc(c1)OC(F)(F)F)Nc2cc(ccc2NC(=O)c3cccc(n3)CC4CCCCC4)C(=O)O |
