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Hydrochloric Acid → N-biphenyl-4-yl-3-oxo-3-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-propionamide

HRID 97986
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HRID 97986 반응식
[CH3:39][CH2:40][N:41]=[C:42]=[N:43][CH2:44][CH2:45][CH2:46][N:47]([CH3:48])[CH3:49].[CH:11]([N:12]([CH2:13][CH3:14])[CH:15]([CH3:16])[CH3:17])([CH3:18])[CH3:19].[ClH:50].[ClH:51].[N:52]1([C:58](=[O:59])[c:60]2[c:61]([C:66]([F:67])([F:68])[F:69])[cH:62][cH:63][cH:64][cH:65]2)[CH2:53][CH2:54][NH:55][CH2:56][CH2:57]1.[O:70]=[CH:71][N:72]([CH3:73])[CH3:74].[OH2:75].[OH:1][n:2]1[c:3]2[c:4]([cH:5][cH:6][cH:7][cH:8]2)[n:9][n:10]1.[c:20]1(-[c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[cH:21][cH:22][c:23]([NH:26][C:27]([CH2:28][C:29](=[O:30])[OH:31])=[O:32])[cH:24][cH:25]1>>[c:20]1(-[c:33]2[cH:34][cH:35][cH:36][cH:37][cH:38]2)[cH:21][cH:22][c:23]([NH:26][C:27]([CH2:28][C:29](=[O:31])[N:55]2[CH2:54][CH2:53][N:52]([C:58](=[O:59])[c:60]3[c:61]([C:66]([F:67])([F:68])[F:69])[cH:62][cH:63][cH:64][cH:65]3)[CH2:57][CH2:56]2)=[O:32])[cH:24][cH:25]1
참가 물질출처 및 근거반응 노트

참가 물질

9

반응물 8

HCID 313Hydrochloric Acid2회HCID 962WaterHCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 167337841-[2-(Trifluoromethyl)benzoyl]piperazine
HCID 55049154
N-biphenyl-4-yl-malonamic acid

생성물 1

HCID 44219135N-biphenyl-4-yl-3-oxo-3-[4-(2-trifluoromethyl-benzoyl)-piperazin-1-yl]-propionamide

출처 및 근거

ORD 기록
ord-6465485434594f9c86f16a24b6a9c765
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)
DOI
10.1039/C8SC04228D

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