ZLL
概要
表記: | 4-[[3,5-bis(fluoranyl)phenyl]methyl]-N-[(4-bromophenyl)methyl]piperazine-1-carboxamide |
組成式: | C19 H20 Br F2 N3 O |
電荷: | 0 |
化学式量: | 424.282 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 | 4-[[3,5-bis(fluoranyl)phenyl]methyl]-~{N}-[(4-bromophenyl)methyl]piperazine-1-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 |
InChI | InChI | 1.06 | InChI=1S/C19H20BrF2N3O/c20-16-3-1-14(2-4-16)12-23-19(26)25-7-5-24(6-8-25)13-15-9-17(21)11-18(22)10-15/h1-4,9-11H,5-8,12-13H2,(H,23,26) |
InChIKey | InChI | 1.06 | HRSJZGGIFGZVFD-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Fc1cc(F)cc(CN2CCN(CC2)C(=O)NCc3ccc(Br)cc3)c1 |
SMILES | CACTVS | 3.385 | Fc1cc(F)cc(CN2CCN(CC2)C(=O)NCc3ccc(Br)cc3)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CNC(=O)N2CCN(CC2)Cc3cc(cc(c3)F)F)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CNC(=O)N2CCN(CC2)Cc3cc(cc(c3)F)F)Br |