Hydrochloric Acid → Biphenyl-4-carboxylicacid {2-[4-(2,5-bis-trifluoromethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide

HRID 118387Notes

Reaction equation

HRID 118387 reaction equation
[CH3:37][CH2:38][N:39]=[C:40]=[N:41][CH2:42][CH2:43][CH2:44][N:45]([CH3:46])[CH3:47].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:48].[F:10][C:11]([c:12]1[c:13]([C:14](=[O:15])[OH:16])[cH:17][c:18]([C:21]([F:22])([F:23])[F:24])[cH:19][cH:20]1)([F:25])[F:26].[O:49]=[C:50]([CH2:51][NH:52][C:53](=[O:54])[c:55]1[cH:56][cH:57][c:58](-[c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[cH:59][cH:60]1)[N:67]1[CH2:68][CH2:69][NH:70][CH2:71][CH2:72]1.[O:73]=[CH:74][N:75]([CH3:76])[CH3:77].[OH2:78].[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]([c:12]1[c:13]([C:14](=[O:16])[N:70]2[CH2:69][CH2:68][N:67]([C:50](=[O:49])[CH2:51][NH:52][C:53](=[O:54])[c:55]3[cH:56][cH:57][c:58](-[c:61]4[cH:62][cH:63][cH:64][cH:65][cH:66]4)[cH:59][cH:60]3)[CH2:72][CH2:71]2)[cH:17][c:18]([C:21]([F:22])([F:23])[F:24])[cH:19][cH:20]1)([F:25])[F:26]

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 7361872,5-Bis(trifluoromethyl)benzoic acidHCID 57855677Biphenyl-4-carboxylicacid (2-oxo-2-piperazin-1-yl-ethyl)-amide

Product 1

HCID 57855641Biphenyl-4-carboxylicacid {2-[4-(2,5-bis-trifluoromethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide

Sources & evidence

ORD record
ord-7a4ca8ef6e4b4b84a030507d09f5bd45
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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