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

HRID 1565230Notes

Reaction equation

HRID 1565230 reaction equation
[CH3:36][CH2:37][N:38]=[C:39]=[N:40][CH2:41][CH2:42][CH2:43][N:44]([CH3:45])[CH3:46].[CH3:75][CH2:76][O:77][C:78](=[O:79])[CH3:80].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:47].[F:10][c:11]1[c:12](-[c:17]2[cH:18][cH:19][c:20]([C:23](=[O:24])[OH:25])[cH:21][cH:22]2)[cH:13][cH:14][cH:15][cH:16]1.[NH2:48][CH2:49][C:50](=[O:51])[N:52]1[CH2:53][CH2:54][N:55]([C:58]([c:59]2[c:60]([C:65]([F:66])([F:67])[F:68])[cH:61][cH:62][cH:63][cH:64]2)=[O:69])[CH2:56][CH2:57]1.[O:70]=[CH:71][N:72]([CH3:73])[CH3:74].[OH2:81].[OH:26][n:27]1[c:28]2[c:29]([cH:30][cH:31][cH:32][cH:33]2)[n:34][n:35]1>>[F:10][c:11]1[c:12](-[c:17]2[cH:18][cH:19][c:20]([C:23](=[O:25])[NH:48][CH2:49][C:50](=[O:51])[N:52]3[CH2:53][CH2:54][N:55]([C:58]([c:59]4[c:60]([C:65]([F:66])([F:67])[F:68])[cH:61][cH:62][cH:63][cH:64]4)=[O:69])[CH2:56][CH2:57]3)[cH:21][cH:22]2)[cH:13][cH:14][cH:15][cH:16]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 8857Ethyl AcetateHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 7150222'-Fluoro-biphenyl-4-carboxylic acidHCID 595596292-Amino-1-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethanone

Product 1

HCID 578556562'-Fluoro-biphenyl-4-carboxylic acid {2-oxo-2-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-ethyl}-amide

Sources & evidence

ORD record
ord-408d33ae00794f18bd7ba445183fa3ad
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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