Trifluoroacetic acid → (2-Isopropylsulfanyl-5-methanesulfonyl-phenyl)-[4-(5-trifluoromethyl-[1,3,4]thiadiazol-2-yl)-piperazin-1-yl]-methanone

HRID 116375Notes

Reaction equation

HRID 116375 reaction equation
[CH:1]([CH3:2])([CH3:3])[S:4][c:5]1[c:6]([C:7](=[O:8])[OH:9])[cH:10][c:11]([S:14](=[O:15])(=[O:16])[CH3:17])[cH:12][cH:13]1.[F:18][C:19]([F:20])([F:21])[C:22]([OH:23])=[O:24].[F:25][C:26]([c:27]1[n:28][n:29][c:30]([N:32]2[CH2:33][CH2:34][NH:35][CH2:36][CH2:37]2)[s:31]1)([F:38])[F:39]>>[CH:1]([CH3:2])([CH3:3])[S:4][c:5]1[c:6]([C:7](=[O:9])[N:35]2[CH2:34][CH2:33][N:32]([c:30]3[n:29][n:28][c:27]([C:26]([F:25])([F:38])[F:39])[s:31]3)[CH2:37][CH2:36]2)[cH:10][c:11]([S:14](=[O:15])(=[O:16])[CH3:17])[cH:12][cH:13]1

Participants

4

Reactant 3

HCID 6422Trifluoroacetic acidHCID 21460691-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-YL]piperazineHCID 211002522-Isopropylsulfanyl-5-methanesulfonyl-benzoic acid

Product 1

HCID 21100254(2-Isopropylsulfanyl-5-methanesulfonyl-phenyl)-[4-(5-trifluoromethyl-[1,3,4]thiadiazol-2-yl)-piperazin-1-yl]-methanone

Sources & evidence

ORD record
ord-b61a1e2b2e5c4f8b879bf5ee76951a8b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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