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Hydrochloric Acid → 5-(2-Fluoro-phenyl)-isoxazole-3-carboxylic acid {2-[4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide

HRID 1543429
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인쇄 미리보기

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HRID 1543429 반응식
[CH3:35][CH2:36][N:37]=[C:38]=[N:39][CH2:40][CH2:41][CH2:42][N:43]([CH3:44])[CH3:45].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:46].[F:10][c:11]1[c:12](-[c:17]2[cH:18][c:19]([C:22](=[O:23])[OH:24])[n:20][o:21]2)[cH:13][cH:14][cH:15][cH:16]1.[NH2:47][CH2:48][C:49](=[O:50])[N:51]1[CH2:52][CH2:53][N:54]([C:57]([c:58]2[c:59]([C:65]([F:66])([F:67])[F:68])[cH:60][cH:61][c:62]([F:64])[cH:63]2)=[O:69])[CH2:55][CH2:56]1.[O:70]=[CH:71][N:72]([CH3:73])[CH3:74].[OH2:75].[OH:25][n:26]1[c:27]2[c:28]([cH:29][cH:30][cH:31][cH:32]2)[n:33][n:34]1>>[F:10][c:11]1[c:12](-[c:17]2[cH:18][c:19]([C:22](=[O:24])[NH:47][CH2:48][C:49](=[O:50])[N:51]3[CH2:52][CH2:53][N:54]([C:57]([c:58]4[c:59]([C:65]([F:66])([F:67])[F:68])[cH:60][cH:61][c:62]([F:64])[cH:63]4)=[O:69])[CH2:55][CH2:56]3)[n:20][o:21]2)[cH:13][cH:14][cH:15][cH:16]1
참가 물질출처 및 근거반응 노트

참가 물질

9

반응물 8

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 167823945-(2-Fluorophenyl)-1,2-oxazole-3-carboxylic acid
HCID 59559598
2-Amino-1-[4-(2-trifluoromethyl-5-fluoro-benzoyl)-piperazin-1-yl]-ethanone

생성물 1

HCID 595596335-(2-Fluoro-phenyl)-isoxazole-3-carboxylic acid {2-[4-(5-fluoro-2-trifluoromethyl-benzoyl)-piperazin-1-yl]-2-oxo-ethyl}-amide

출처 및 근거

ORD 기록
ord-6afffd55a8c542bdab8686a82869f666
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (1/10)
DOI
10.1039/C8SC04228D

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