GO7
概要
| 表記: | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide |
| 組成式: | C25 H28 F4 N2 O6 |
| 電荷: | 0 |
| 化学式量: | 528.493 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 | 2-{[(3R,4S)-3-fluoro-1-{[4-(trifluoromethoxy)phenyl]acetyl}piperidin-4-yl]oxy}-4-(2-hydroxy-2-methylpropoxy)benzamide |
| OpenEye OEToolkits | 2.0.6 | 2-[(3~{R},4~{S})-3-fluoranyl-1-[2-[4-(trifluoromethyloxy)phenyl]ethanoyl]piperidin-4-yl]oxy-4-(2-methyl-2-oxidanyl-propoxy)benzamide |
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 | c1c(C(N)=O)c(cc(c1)OCC(C)(C)O)OC3CCN(C(=O)Cc2ccc(cc2)OC(F)(F)F)CC3F |
| InChI | InChI | 1.03 | InChI=1S/C25H28F4N2O6/c1-24(2,34)14-35-17-7-8-18(23(30)33)21(12-17)36-20-9-10-31(13-19(20)26)22(32)11-15-3-5-16(6-4-15)37-25(27,28)29/h3-8,12,19-20,34H,9-11,13-14H2,1-2H3,(H2,30,33)/t19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | AUTGNDRENPBZKA-UXHICEINSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)COc1ccc(C(N)=O)c(O[C@H]2CCN(C[C@H]2F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1 |
| SMILES | CACTVS | 3.385 | CC(C)(O)COc1ccc(C(N)=O)c(O[CH]2CCN(C[CH]2F)C(=O)Cc3ccc(OC(F)(F)F)cc3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(COc1ccc(c(c1)O[C@H]2CCN(C[C@H]2F)C(=O)Cc3ccc(cc3)OC(F)(F)F)C(=O)N)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(COc1ccc(c(c1)OC2CCN(CC2F)C(=O)Cc3ccc(cc3)OC(F)(F)F)C(=O)N)O |
