Water → 4-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-propyl]-phenoxy}-3-fluoro-benzonitrile

HRID 157690Notes

Reaction equation

HRID 157690 reaction equation
[C:35](=[O:36])([O-:37])[O-:38].[CH3:41][CH2:42][O:43][C:44]([CH3:45])=[O:46].[CH3:47][N:48]([CH3:49])[C:50](=[O:51])[CH3:52].[Cl:1][c:2]1[c:3]([CH:9]([C:10]([C:11]([F:12])([F:13])[F:14])([OH:15])[c:16]2[cH:17][cH:18][c:19](=[O:23])[n:20]([CH3:22])[cH:21]2)[CH3:24])[cH:4][cH:5][c:6]([OH:8])[cH:7]1.[Cs+:39].[Cs+:40].[F:25][c:26]1[cH:27][c:28]([C:29]#[N:30])[cH:31][cH:32][c:33]1[F:34].[OH2:53]>>[Cl:1][c:2]1[c:3]([CH:9]([C:10]([C:11]([F:12])([F:13])[F:14])([OH:15])[c:16]2[cH:17][cH:18][c:19](=[O:23])[n:20]([CH3:22])[cH:21]2)[CH3:24])[cH:4][cH:5][c:6]([O:8][c:33]2[c:26]([F:25])[cH:27][c:28]([C:29]#[N:30])[cH:31][cH:32]2)[cH:7]1

Participants

8

Reactant 7

HCID 962WaterHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 31374DimethylacetamideHCID 104967Cesium cation2×HCID 5872033,4-DifluorobenzonitrileHCID 574213145-[2-(2-Chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-1-methyl-1H-pyridin-2-one

Product 1

HCID 252105824-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(1-methyl-6-oxo-1,6-dihydro-pyridin-3-yl)-propyl]-phenoxy}-3-fluoro-benzonitrile

Sources & evidence

ORD record
ord-b6b981430a794d6f9a4e300f6581e123
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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