J4V
概要
| 表記: | (1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide |
| 組成式: | C25 H25 F3 N2 O3 |
| 電荷: | 0 |
| 化学式量: | 458.473 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 | (1R,2r,3S,5R,7R)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]tricyclo[3.3.1.1~3,7~]decane-2-carboxamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{R})-2-(oxidanylamino)-2-oxidanylidene-1-[4-[3,4,5-tris(fluoranyl)phenyl]phenyl]ethyl]adamantane-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 | C1C3CC2CC(CC1C2)C3C(NC(c4ccc(cc4)c5cc(F)c(F)c(F)c5)C(=O)NO)=O |
| InChI | InChI | 1.03 | InChI=1S/C25H25F3N2O3/c26-19-10-16(11-20(27)22(19)28)14-1-3-15(4-2-14)23(25(32)30-33)29-24(31)21-17-6-12-5-13(8-17)9-18(21)7-12/h1-4,10-13,17-18,21,23,33H,5-9H2,(H,29,31)(H,30,32)/t12-,13+,17-,18+,21-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | CETVPXTYHVOGCT-YMWQUUDPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | ONC(=O)[C@H](NC(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F)c(F)c(F)c5 |
| SMILES | CACTVS | 3.385 | ONC(=O)[CH](NC(=O)C1C2CC3CC(C2)CC1C3)c4ccc(cc4)c5cc(F)c(F)c(F)c5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3C4CC5CC(C4)CC3C5 |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3C4CC5CC(C4)CC3C5 |
