Water → N-{2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-4-thiophen-3-yl-benzamide

HRID 149662Notes

Reaction equation

HRID 149662 reaction equation
[CH3:34][CH2:35][N:36]=[C:37]=[N:38][CH2:39][CH2:40][CH2:41][N:42]([CH3:43])[CH3:44].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[F:45][C:46]([F:47])([F:48])[C:49]([OH:50])=[O:51].[NH2:52][CH2:53][C:54](=[O:55])[N:56]1[CH2:57][CH2:58][N:59]([C:62]([c:63]2[c:64]([C:69]([F:70])([F:71])[F:72])[cH:65][cH:66][cH:67][cH:68]2)=[O:73])[CH2:60][CH2:61]1.[O:74]=[CH:75][N:76]([CH3:77])[CH3:78].[OH2:79].[OH:24][n:25]1[c:26]2[c:27]([cH:28][cH:29][cH:30][cH:31]2)[n:32][n:33]1.[s:10]1[cH:11][c:12](-[c:15]2[cH:16][cH:17][c:18]([C:19](=[O:20])[OH:21])[cH:22][cH:23]2)[cH:13][cH:14]1>>[s:10]1[cH:11][c:12](-[c:15]2[cH:16][cH:17][c:18]([C:19](=[O:21])[NH:52][CH2:53][C:54](=[O:55])[N:56]3[CH2:57][CH2:58][N:59]([C:62]([c:63]4[c:64]([C:69]([F:70])([F:71])[F:72])[cH:65][cH:66][cH:67][cH:68]4)=[O:73])[CH2:60][CH2:61]3)[cH:22][cH:23]2)[cH:13][cH:14]1

Participants

9

Reactant 8

HCID 962WaterHCID 6228DimethylformamideHCID 6422Trifluoroacetic acidHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 7368624-(3-Thienyl)benzoic acidHCID 595596292-Amino-1-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethanone

Product 1

HCID 59559628N-{2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-4-thiophen-3-yl-benzamide

Sources & evidence

ORD record
ord-f18dd2c293704d7b8bb9b954c8d58626
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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