Acetate → 6-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenyl}-nicotinic acid methyl ester

HRID 689219Notes

Reaction equation

HRID 689219 reaction equation
[Br:6][c:7]1[cH:8][c:9]([Cl:28])[c:10]([CH:13]([C:14]([C:15]([F:16])([F:17])[F:18])([OH:19])[c:20]2[cH:21][c:22]([CH3:26])[n:23][cH:24][cH:25]2)[CH3:27])[cH:11][cH:12]1.[C:40](=[O:41])([O-:42])[O-:43].[CH3:29][O:30][C:31]([c:32]1[cH:33][n:34][c:35]([Cl:38])[cH:36][cH:37]1)=[O:39].[CH3:2][C:3](=[O:4])[O-:5].[Cs+:44].[Cs+:45].[K+:1].[O:46]1[CH2:47][CH2:48][O:49][CH2:50][CH2:51]1.[OH2:52]>>[c:7]1(-[c:35]2[n:34][cH:33][c:32]([C:31]([O:30][CH3:29])=[O:39])[cH:37][cH:36]2)[cH:8][c:9]([Cl:28])[c:10]([CH:13]([C:14]([C:15]([F:16])([F:17])[F:18])([OH:19])[c:20]2[cH:21][c:22]([CH3:26])[n:23][cH:24][cH:25]2)[CH3:27])[cH:11][cH:12]1

Participants

9

Reactant 8

HCID 175AcetateHCID 813Potassium CationHCID 962WaterHCID 19660Carbonate IonHCID 312751,4-DioxaneHCID 104967Cesium cation2×HCID 254249Methyl 6-chloropyridine-3-carboxylateHCID 574212913-(4-Bromo-2-chloro-phenyl)-1,1,1-trifluoro-2-(2-methyl-pyridin-4-yl)-butan-2-ol

Product 1

HCID 666991666-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenyl}-nicotinic acid methyl ester

Sources & evidence

ORD record
ord-b10f44e41f71458fad4df5136cd94fa4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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