Water → 6-{3-Chloro-4-[2-(4-cyano-3,5-dimethyl-phenyl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenoxy}-4-trifluoromethyl-nicotinic acid methyl ester

HRID 1542010Notes

Reaction equation

HRID 1542010 reaction equation
[CH3:27][O:28][C:29]([c:30]1[cH:31][n:32][c:33]([Cl:40])[cH:34][c:35]1[C:36]([F:37])([F:38])[F:39])=[O:41].[CH3:42][CH2:43][N:44]([CH2:45][CH3:46])[CH2:47][CH3:48].[CH3:57][N:58]([CH3:59])[C:60](=[O:61])[CH3:62].[CH3:63][CH2:64][O:65][C:66]([CH3:67])=[O:68].[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][c:18]([CH3:25])[c:19]([C:20]#[N:21])[c:22]([CH3:24])[cH:23]2)[CH3:26])[cH:4][cH:5][c:6]([OH:8])[cH:7]1.[N:49]12[CH2:50][CH2:51][N:52]([CH2:53][CH2:54]1)[CH2:55][CH2:56]2.[OH2:69]>>[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][c:18]([CH3:25])[c:19]([C:20]#[N:21])[c:22]([CH3:24])[cH:23]2)[CH3:26])[cH:4][cH:5][c:6]([O:8][c:33]2[n:32][cH:31][c:30]([C:29]([O:28][CH3:27])=[O:41])[c:35]([C:36]([F:37])([F:38])[F:39])[cH:34]2)[cH:7]1

Participants

8

Reactant 7

HCID 962WaterHCID 8471TriethylamineHCID 8857Ethyl AcetateHCID 9237DabcoHCID 31374DimethylacetamideHCID 2775340Methyl 6-chloro-4-(trifluoromethyl)nicotinateHCID 666970264-[2-(2-Chloro-4-hydroxy-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-2,6-dimethyl-benzonitrile

Product 1

HCID 723101226-{3-Chloro-4-[2-(4-cyano-3,5-dimethyl-phenyl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenoxy}-4-trifluoromethyl-nicotinic acid methyl ester

Sources & evidence

ORD record
ord-ee448ad2b3664ced833b19db2c764f5d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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