Water → 5-(3-Trifluoromethyl-phenyl)-furan-2-carboxylic acid {2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-amide

HRID 672683

Reaction equation

HRID 672683 reaction equation
[CH3:49][CH2:50][N:51]=[C:52]=[N:53][CH2:54][CH2:55][CH2:56][N:57]([CH3:58])[CH3:59].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[F:32][C:33]([F:34])([F:35])[C:36]([OH:37])=[O:38].[F:60][C:61]([c:62]1[cH:63][c:64](-[c:68]2[cH:69][cH:70][c:71]([C:73](=[O:74])[OH:75])[o:72]2)[cH:65][cH:66][cH:67]1)([F:76])[F:77].[NH2:10][CH2:11][C:12](=[O:13])[N:14]1[CH2:15][CH2:16][N:17]([C:20]([c:21]2[c:22]([C:27]([F:28])([F:29])[F:30])[cH:23][cH:24][cH:25][cH:26]2)=[O:31])[CH2:18][CH2:19]1.[O:78]=[CH:79][N:80]([CH3:81])[CH3:82].[OH2:83].[OH:39][n:40]1[c:41]2[c:42]([cH:43][cH:44][cH:45][cH:46]2)[n:47][n:48]1>>[NH:10]([CH2:11][C:12](=[O:13])[N:14]1[CH2:15][CH2:16][N:17]([C:20]([c:21]2[c:22]([C:27]([F:28])([F:29])[F:30])[cH:23][cH:24][cH:25][cH:26]2)=[O:31])[CH2:18][CH2:19]1)[C:73]([c:71]1[cH:70][cH:69][c:68](-[c:64]2[cH:63][c:62]([C:61]([F:60])([F:76])[F:77])[cH:67][cH:66][cH:65]2)[o:72]1)=[O:74]

Participants

9

Reactant 8

HCID 962WaterHCID 6228DimethylformamideHCID 6422Trifluoroacetic acidHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 6882815-(3-(Trifluoromethyl)phenyl)-2-furoic acidHCID 595596292-Amino-1-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethanone

Product 1

HCID 251673275-(3-Trifluoromethyl-phenyl)-furan-2-carboxylic acid {2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-amide

Sources & evidence

ORD record
ord-31d2bc65a0db4b4a9f4b2b789614a031
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Linked notes

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