Imidazole → 1,1,1-Trifluoro-2-[4-[2-(imidazol-1-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

HRID 197879Notes

Reaction equation

HRID 197879 reaction equation
[C:39](=[O:40])([O-:41])[O-:42].[CH3:1][S:2]([O:3][CH2:6][CH:7]1[N:8]([c:21]2[cH:22][cH:23][c:24]([C:27]([C:28]([F:29])([F:30])[F:31])([CH3:32])[OH:33])[cH:25][cH:26]2)[CH2:9][CH2:10][N:11]([S:13](=[O:14])(=[O:15])[c:16]2[s:17][cH:18][cH:19][cH:20]2)[CH2:12]1)(=[O:4])=[O:5].[CH3:45][C:46]#[N:47].[Cs+:43].[Cs+:44].[OH2:48].[nH:34]1[cH:35][n:36][cH:37][cH:38]1>>[CH2:6]([CH:7]1[N:8]([c:21]2[cH:22][cH:23][c:24]([C:27]([C:28]([F:29])([F:30])[F:31])([CH3:32])[OH:33])[cH:25][cH:26]2)[CH2:9][CH2:10][N:11]([S:13](=[O:14])(=[O:15])[c:16]2[s:17][cH:18][cH:19][cH:20]2)[CH2:12]1)[n:34]1[cH:35][n:36][cH:37][cH:38]1

Participants

7

Reactant 6

HCID 795ImidazoleHCID 962WaterHCID 6342AcetonitrileHCID 19660Carbonate IonHCID 104967Cesium cation2×HCID 86670324(4-(2-Thiophenylsulfonyl)-1-(4-(2,2,2-trifluoro-1-hydroxy-1-methylethyl)phenyl)-2-piperazinyl)methyl methanesulfonate

Product 1

HCID 665823331,1,1-Trifluoro-2-[4-[2-(imidazol-1-ylmethyl)-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

Sources & evidence

ORD record
ord-b3c2b9601c874fe7b90ec7fb7f1b64f0
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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