W3C
概要
| 表記: | (1R)-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol |
| 組成式: | C16 H13 F7 N4 O2 |
| 電荷: | 0 |
| 化学式量: | 426.289 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.7 | (1~{R})-1-[4-[6-azanyl-5-(trifluoromethyloxy)pyridin-3-yl]-1-(3-fluoranyl-1-bicyclo[1.1.1]pentanyl)imidazol-2-yl]-2,2,2-tris(fluoranyl)ethanol |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.06 | InChI=1S/C16H13F7N4O2/c17-13-4-14(5-13,6-13)27-3-8(26-12(27)10(28)15(18,19)20)7-1-9(11(24)25-2-7)29-16(21,22)23/h1-3,10,28H,4-6H2,(H2,24,25)/t10-,13-,14+/m1/s1 |
| InChIKey | InChI | 1.06 | XUOJHVFYSAMHNK-HONMWMINSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[C@@H](O)C(F)(F)F)C34CC(F)(C3)C4 |
| SMILES | CACTVS | 3.385 | Nc1ncc(cc1OC(F)(F)F)c2cn(c(n2)[CH](O)C(F)(F)F)C34CC(F)(C3)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(cnc(c1OC(F)(F)F)N)c2cn(c(n2)[C@H](C(F)(F)F)O)C34CC(C3)(C4)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(cnc(c1OC(F)(F)F)N)c2cn(c(n2)C(C(F)(F)F)O)C34CC(C3)(C4)F |
