8VU
概要
表記: | (R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-(tert-butoxymethyl)piperazine-2-one |
組成式: | C19 H26 F3 N3 O3 |
電荷: | 0 |
化学式量: | 401.423 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 | (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one |
OpenEye OEToolkits | 2.0.6 | (3~{R})-4-[(3~{R})-3-azanyl-4-[2,4,5-tris(fluoranyl)phenyl]butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one |
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(CC(Cc1c(cc(c(c1)F)F)F)N)(N2C(COC(C)(C)C)C(NCC2)=O)=O |
InChI | InChI | 1.03 | InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1 |
InChIKey | InChI | 1.03 | LCDDAGSJHKEABN-MLGOLLRUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F |
SMILES | CACTVS | 3.385 | CC(C)(C)OC[CH]1N(CCNC1=O)C(=O)C[CH](N)Cc2cc(F)c(F)cc2F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@@H](Cc2cc(c(cc2F)F)F)N |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(Cc2cc(c(cc2F)F)F)N |