DOJ
概要
| 表記: | N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea |
| 組成式: | C22 H26 F3 N3 O3 |
| 電荷: | 0 |
| 化学式量: | 437.455 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 | N-{(3S,4S)-1-benzyl-3-[(1S)-1-hydroxyethoxy]piperidin-4-yl}-N'-[3-(trifluoromethyl)phenyl]urea |
| OpenEye OEToolkits | 2.0.6 | 1-[(3~{S},4~{S})-3-[(1~{S})-1-oxidanylethoxy]-1-(phenylmethyl)piperidin-4-yl]-3-[3-(trifluoromethyl)phenyl]urea |
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 | FC(F)(F)c1cccc(c1)NC(=O)NC2C(OC(O)C)CN(CC2)Cc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C22H26F3N3O3/c1-15(29)31-20-14-28(13-16-6-3-2-4-7-16)11-10-19(20)27-21(30)26-18-9-5-8-17(12-18)22(23,24)25/h2-9,12,15,19-20,29H,10-11,13-14H2,1H3,(H2,26,27,30)/t15-,19-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | KGJIMOVTOXSTNJ-YSSFQJQWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)O[C@H]1CN(CC[C@@H]1NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | C[CH](O)O[CH]1CN(CC[CH]1NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](O)O[C@H]1CN(CC[C@@H]1NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(O)OC1CN(CCC1NC(=O)Nc2cccc(c2)C(F)(F)F)Cc3ccccc3 |
