Y2S
概要
| 表記: | 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide |
| 組成式: | C26 H30 F3 N3 O3 |
| 電荷: | 0 |
| 化学式量: | 489.53 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 5-methoxy-N-({3-[2-(methylamino)-2-oxoethyl]phenyl}methyl)-4-{(E)-2-[trans-4-(trifluoromethyl)cyclohexyl]ethenyl}pyridine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | 5-methoxy-~{N}-[[3-[2-(methylamino)-2-oxidanylidene-ethyl]phenyl]methyl]-4-[(~{E})-2-[4-(trifluoromethyl)cyclohexyl]ethenyl]pyridine-2-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 |
| SMILES | ACDLabs | 12.01 | C(NCc1cc(CC(NC)=O)ccc1)(=O)c2ncc(c(c2)[C@H]=[C@H]C3CCC(CC3)C(F)(F)F)OC |
| InChI | InChI | 1.03 | InChI=1S/C26H30F3N3O3/c1-30-24(33)13-18-4-3-5-19(12-18)15-32-25(34)22-14-20(23(35-2)16-31-22)9-6-17-7-10-21(11-8-17)26(27,28)29/h3-6,9,12,14,16-17,21H,7-8,10-11,13,15H2,1-2H3,(H,30,33)(H,32,34)/b9-6+/t17-,21- |
| InChIKey | InChI | 1.03 | YBEYBRFOUHYJAL-ZDXIVYMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)Cc1cccc(CNC(=O)c2cc(/C=C/[C@H]3CC[C@@H](CC3)C(F)(F)F)c(OC)cn2)c1 |
| SMILES | CACTVS | 3.385 | CNC(=O)Cc1cccc(CNC(=O)c2cc(C=C[CH]3CC[CH](CC3)C(F)(F)F)c(OC)cn2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)/C=C/C3CCC(CC3)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNC(=O)Cc1cccc(c1)CNC(=O)c2cc(c(cn2)OC)C=CC3CCC(CC3)C(F)(F)F |
