Hydrochloric Acid → 5-Methyl-isoxazole-3-carboxylic acid {2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-amide

HRID 1566930Notes

Reaction equation

HRID 1566930 reaction equation
[CH3:10][c:11]1[cH:12][c:13]([C:16](=[O:17])[OH:18])[n:14][o:15]1.[CH3:29][CH2:30][N:31]=[C:32]=[N:33][CH2:34][CH2:35][CH2:36][N:37]([CH3:38])[CH3:39].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:40].[NH2:41][CH2:42][C:43](=[O:44])[N:45]1[CH2:46][CH2:47][N:48]([C:51]([c:52]2[c:53]([C:58]([F:59])([F:60])[F:61])[cH:54][cH:55][cH:56][cH:57]2)=[O:62])[CH2:49][CH2:50]1.[O:63]=[CH:64][N:65]([CH3:66])[CH3:67].[OH2:68].[OH:19][n:20]1[c:21]2[c:22]([cH:23][cH:24][cH:25][cH:26]2)[n:27][n:28]1>>[CH3:10][c:11]1[cH:12][c:13]([C:16](=[O:18])[NH:41][CH2:42][C:43](=[O:44])[N:45]2[CH2:46][CH2:47][N:48]([C:51]([c:52]3[c:53]([C:58]([F:59])([F:60])[F:61])[cH:54][cH:55][cH:56][cH:57]3)=[O:62])[CH2:49][CH2:50]2)[n:14][o:15]1

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 769473-Methyl-5-isoxazolecarboxylic acidHCID 81531DiisopropylethylamineHCID 595596292-Amino-1-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethanone

Product 1

HCID 595596395-Methyl-isoxazole-3-carboxylic acid {2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-amide

Sources & evidence

ORD record
ord-739825cf9f3c4400bcbaa27bf7642517
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

Loading…