IAU
概要
| 表記: | 1-[5-[[3-(trifluoromethyloxy)phenyl]methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic acid |
| 組成式: | C16 H11 F3 N4 O4 |
| 電荷: | 0 |
| 化学式量: | 380.278 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-[5-[[3-(trifluoromethyloxy)phenyl]methoxy]pyrimidin-2-yl]pyrazole-4-carboxylic 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 |
| InChI | InChI | 1.06 | InChI=1S/C16H11F3N4O4/c17-16(18,19)27-12-3-1-2-10(4-12)9-26-13-6-20-15(21-7-13)23-8-11(5-22-23)14(24)25/h1-8H,9H2,(H,24,25) |
| InChIKey | InChI | 1.06 | LCLDWDBSMQPBKO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cnn(c1)c2ncc(OCc3cccc(OC(F)(F)F)c3)cn2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cnn(c1)c2ncc(OCc3cccc(OC(F)(F)F)c3)cn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)OC(F)(F)F)COc2cnc(nc2)n3cc(cn3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)OC(F)(F)F)COc2cnc(nc2)n3cc(cn3)C(=O)O |
