Hydrochloric Acid → (1-Biphenyl-4-yl-ethyl)-{2-[4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-carbamic acid tert-butyl ester

HRID 201233Notes

Reaction equation

HRID 201233 reaction equation
[CH3:46][CH2:47][N:48]=[C:49]=[N:50][CH2:51][CH2:52][CH2:53][N:54]([CH3:55])[CH3:56].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:57].[F:58][c:59]1[cH:60][cH:61][c:62]([C:73]([F:74])([F:75])[F:76])[c:63]([C:65](=[O:66])[N:67]2[CH2:68][CH2:69][NH:70][CH2:71][CH2:72]2)[cH:64]1.[O:77]=[CH:78][N:79]([CH3:80])[CH3:81].[OH2:82].[OH:36][n:37]1[c:38]2[c:39]([cH:40][cH:41][cH:42][cH:43]2)[n:44][n:45]1.[c:10]1(-[c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[cH:11][cH:12][c:13]([CH:16]([CH3:17])[N:18]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26][C:27](=[O:28])[OH:29])[cH:14][cH:15]1>>[c:10]1(-[c:30]2[cH:31][cH:32][cH:33][cH:34][cH:35]2)[cH:11][cH:12][c:13]([CH:16]([CH3:17])[N:18]([C:19](=[O:20])[O:21][C:22]([CH3:23])([CH3:24])[CH3:25])[CH2:26][C:27](=[O:28])[N:70]2[CH2:69][CH2:68][N:67]([C:65]([c:63]3[c:62]([C:73]([F:74])([F:75])[F:76])[cH:61][cH:60][c:59]([F:58])[cH:64]3)=[O:66])[CH2:72][CH2:71]2)[cH:14][cH:15]1

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 57875818(5-Fluoro-2-trifluoromethylphenyl)piperazin-1-ylmethanoneHCID 59559653[(1-Biphenyl-4-yl-ethyl)-tert-butoxycarbonyl-amino]-acetic acid

Product 1

HCID 59559575(1-Biphenyl-4-yl-ethyl)-{2-[4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-carbamic acid tert-butyl ester

Sources & evidence

ORD record
ord-5a3e6f3111e94d4eae62a1a1aa2df650
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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