7QJ
概要
| 表記: | 3-[4-[2,3-dihydro-1H-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid |
| 組成式: | C18 H18 F3 N3 O3 |
| 電荷: | 0 |
| 化学式量: | 381.349 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 | 3-[4-[2,3-dihydro-1~{H}-inden-4-yl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic 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/C18H18F3N3O3/c1-24(13-7-3-5-11-4-2-6-12(11)13)15-10-14(18(19,20)21)22-17(23-15)27-9-8-16(25)26/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,25,26) |
| InChIKey | InChI | 1.06 | YMSJOQCCWIPKGF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(c1cc(nc(OCCC(O)=O)n1)C(F)(F)F)c2cccc3CCCc23 |
| SMILES | CACTVS | 3.385 | CN(c1cc(nc(OCCC(O)=O)n1)C(F)(F)F)c2cccc3CCCc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN(c1cccc2c1CCC2)c3cc(nc(n3)OCCC(=O)O)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(c1cccc2c1CCC2)c3cc(nc(n3)OCCC(=O)O)C(F)(F)F |
