HRID517185

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID599127

5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione

C13H11F3O2

结构：N#Cc1ccc(C(NC(=O)Nc2cccc(C(F)(F)F)c2)C2=C(O)CC(C(F)(F)F)CC2=O)cc1

HCID86732301

未命名化合物

2 次

PRODUCTS

生成物

结构：N#Cc1ccc(C(NC(=O)Nc2cccc(C(F)(F)F)c2)C2=C(O)CC(c3ccc(C(F)(F)F)cc3)CC2=O)cc1

HCID86732304

未命名化合物

PROCEDURE

实验过程

The title compound is prepared in analogy to 1-((4-cyanophenyl)(2-hydroxy-6-oxo-4-(tri-fluoromethyl)cyclohex-1-enyl)methyl)-3-(3-(trifluoromethyl)phenyl)urea (intermediate 12), using 5-(4-(trifluoromethyl)phenyl)cyclohexane-1,3-dione (500 mg, 1.95 mmol) as starting material. Yield: 930 mg; ESI mass spectrum [M+H]+=574, Retention time HPLC: 0.85 min (V011_S01).

WORKUP

后处理

custom0.85 min (V011_S01)

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-03d5392d4f084a3c848901834d008f47
来源数据集: uspto-grants-2015_08
DOI: 10.6084/m9.figshare.5104873.v1
专利: US09115093B2
来源说明: uspto-grants-2015_08

反应 SMILES

[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9](C2C(=O)CC(C(F)(F)F)CC=2O)[NH:10][C:11]([NH:13][C:14]2[CH:19]=[CH:18][CH:17]=[C:16]([C:20]([F:23])([F:22])[F:21])[CH:15]=2)=[O:12])=[CH:5][CH:4]=1)#[N:2].[F:36][C:37]([F:53])([F:52])[C:38]1[CH:43]=[CH:42][C:41]([CH:44]2[CH2:49][C:48](=[O:50])[CH2:47][C:46](=[O:51])[CH2:45]2)=[CH:40][CH:39]=1>>[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]([C:47]2[C:46](=[O:51])[CH2:45][CH:44]([C:41]3[CH:40]=[CH:39][C:38]([C:37]([F:52])([F:53])[F:36])=[CH:43][CH:42]=3)[CH2:49][C:48]=2[OH:50])[NH:10][C:11]([NH:13][C:14]2[CH:19]=[CH:18][CH:17]=[C:16]([C:20]([F:21])([F:23])[F:22])[CH:15]=2)=[O:12])=[CH:5][CH:4]=1)#[N:2]