4-[3-(Trifluoromethyl)phenyl]butan-2-one → 1-(4'-{3-Methyl-4-[1-methyl-3-(3-trifluoromethyl-phenyl)-propylamino]-isoxazol-5-yl}-biphenyl-4-yl)-cyclopropanecarboxylic acid ethyl ester

HRID 125095

반응식

HRID 125095 반응식
[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[C:6]1([c:9]2[cH:10][cH:11][c:12](-[c:15]3[cH:16][cH:17][c:18](-[c:21]4[c:22]([NH2:27])[c:23]([CH3:26])[n:24][o:25]4)[cH:19][cH:20]3)[cH:13][cH:14]2)[CH2:7][CH2:8]1.[F:28][C:29]([c:30]1[cH:31][c:32]([CH2:36][CH2:37][C:38]([CH3:39])=[O:40])[cH:33][cH:34][cH:35]1)([F:41])[F:42]>>[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[C:6]1([c:9]2[cH:10][cH:11][c:12](-[c:15]3[cH:16][cH:17][c:18](-[c:21]4[c:22]([NH:27][CH:38]([CH2:37][CH2:36][c:32]5[cH:31][c:30]([C:29]([F:28])([F:41])[F:42])[cH:35][cH:34][cH:33]5)[CH3:39])[c:23]([CH3:26])[n:24][o:25]4)[cH:19][cH:20]3)[cH:13][cH:14]2)[CH2:7][CH2:8]1

참가 물질

3

반응물 2

HCID 133390594-[3-(Trifluoromethyl)phenyl]butan-2-oneHCID 665771951-[4'-(4-Amino-3-methyl-isoxazol-5-yl)-biphenyl-4-yl]-cyclopropanecarboxylic acid ethyl ester

생성물 1

HCID 665817711-(4'-{3-Methyl-4-[1-methyl-3-(3-trifluoromethyl-phenyl)-propylamino]-isoxazol-5-yl}-biphenyl-4-yl)-cyclopropanecarboxylic acid ethyl ester

출처 및 근거

ORD 기록
ord-ee59d0c8072e4098a204262b9e195ef2
출처 데이터셋
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

연결된 노트

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