G4I
概要
| 表記: | (1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid |
| 組成式: | C25 H27 F3 N6 O3 |
| 電荷: | 0 |
| 化学式量: | 516.515 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~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic 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 | 1.03 | InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33) |
| InChIKey | InChI | 1.03 | QLKAFHZJICDACE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C |
| SMILES | CACTVS | 3.385 | CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1/N=C(/C)\O)/N=C/2\NC(=NC=N2)N3CCC(CC3)OCc4ccc(cc4)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cccc1N=C(C)O)N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(cc4)OC(F)(F)F |
