EN6
概要
| 表記: | N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide |
| 組成式: | C24 H22 F3 N3 O3 S |
| 電荷: | 0 |
| 化学式量: | 489.51 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 | ~{N}-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide |
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 | 1.03 | InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)20(13-32)30(29-14)19-7-3-5-16-12-18(34-22(16)19)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33) |
| InChIKey | InChI | 1.03 | VJMRKWPMFQGIPI-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23 |
| SMILES | CACTVS | 3.385 | Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(n(n1)c2cccc3c2sc(c3)Cc4cccc(c4)C(F)(F)F)CO)C(=O)NCCO |
