HRID1236519

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID313

Hydrochloric Acid

ClH

HCID962

Water

H2O

HCID6228

Dimethylformamide

C3H7NO

HCID15908

1-Ethyl-3-(3'-dimethylaminopropyl)carbodiimide

C8H17N3

HCID75771

1-Hydroxybenzotriazole

C6H5N3O

HCID78288

Glycine, N-[(1,1-dimethylethoxy)carbonyl]-

C7H13NO4

HCID81531

Diisopropylethylamine

C8H19N

HCID16733784

(Piperazin-1-yl)[2-(trifluoromethyl)phenyl]methanone

C12H13F3N2O

PRODUCTS

产物

HCID59559599

{2-Oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-carbamic acid tert-butyl ester

C19H24F3N3O4

来源与证据

来源类型: Open Reaction Database
ORD记录: ord-f5e7437b33c94e30a583f906d68aefa4
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (5/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (5/10)

反应SMILES

[C:10]([CH3:11])([CH3:12])([CH3:13])[O:14][C:15](=[O:16])[NH:17][CH2:18][C:19](=[O:20])[OH:21].[CH3:22][CH2:23][N:24]=[C:25]=[N:26][CH2:27][CH2:28][CH2:29][N:30]([CH3:31])[CH3:32].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:43].[N:44]1([C:50](=[O:51])[c:52]2[c:53]([C:58]([F:59])([F:60])[F:61])[cH:54][cH:55][cH:56][cH:57]2)[CH2:45][CH2:46][NH:47][CH2:48][CH2:49]1.[O:62]=[CH:63][N:64]([CH3:65])[CH3:66].[OH2:67].[OH:33][n:34]1[c:35]2[c:36]([cH:37][cH:38][cH:39][cH:40]2)[n:41][n:42]1>>[C:10]([CH3:11])([CH3:12])([CH3:13])[O:14][C:15](=[O:16])[NH:17][CH2:18][C:19](=[O:21])[N:47]1[CH2:46][CH2:45][N:44]([C:50](=[O:51])[c:52]2[c:53]([C:58]([F:59])([F:60])[F:61])[cH:54][cH:55][cH:56][cH:57]2)[CH2:49][CH2:48]1