Hydrochloric Acid → 2,4-Difluoro-biphenyl-4-carboxylic acid {2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-amide

HRID 87361Notes

Reaction equation

HRID 87361 reaction equation
[CH3:37][CH2:38][N:39]=[C:40]=[N:41][CH2:42][CH2:43][CH2:44][N:45]([CH3:46])[CH3:47].[CH3:76][CH2:77][O:78][C:79](=[O:80])[CH3:81].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:48].[F:10][C:11]1=[C:12]([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH:13]=[CH:14][C:15]([C:17](=[O:18])[OH:19])([F:20])[CH2:16]1.[NH2:49][CH2:50][C:51](=[O:52])[N:53]1[CH2:54][CH2:55][N:56]([C:59]([c:60]2[c:61]([C:66]([F:67])([F:68])[F:69])[cH:62][cH:63][cH:64][cH:65]2)=[O:70])[CH2:57][CH2:58]1.[O:71]=[CH:72][N:73]([CH3:74])[CH3:75].[OH2:82].[OH:27][n:28]1[c:29]2[c:30]([cH:31][cH:32][cH:33][cH:34]2)[n:35][n:36]1>>[F:10][C:11]1=[C:12]([c:21]2[cH:22][cH:23][cH:24][cH:25][cH:26]2)[CH:13]=[CH:14][C:15]([C:17](=[O:19])[NH:49][CH2:50][C:51](=[O:52])[N:53]2[CH2:54][CH2:55][N:56]([C:59]([c:60]3[c:61]([C:66]([F:67])([F:68])[F:69])[cH:62][cH:63][cH:64][cH:65]3)=[O:70])[CH2:57][CH2:58]2)([F:20])[CH2:16]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 595596292-Amino-1-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethanoneHCID 669533272,4-Difluoro-biphenyl-4-carboxylic acid

Product 1

HCID 866340892,4-Difluoro-biphenyl-4-carboxylic acid {2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-amide

Sources & evidence

ORD record
ord-693e4b480729404e9643f561cadcbb6a
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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