Bicarbonate Ion → 3-{3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-4-yl}-propionic acid methyl ester

HRID 166859Notes

Reaction equation

HRID 166859 reaction equation
[CH3:31][O:32][C:33](=[O:34])[CH2:35][CH2:36][c:37]1[cH:38][cH:39][c:40]([B:43]([OH:44])[OH:45])[cH:41][cH:42]1.[CH3:69][CH2:70][O:71][C:72](=[O:73])[CH3:74].[Cl:1][c:2]1[cH:3][c:4]([O:23][S:24]([C:25]([F:26])([F:27])[F:28])(=[O:29])=[O:30])[cH:5][cH:6][c:7]1[CH:8]([C:9]([C:10]([F:11])([F:12])[F:13])([OH:14])[c:15]1[cH:16][c:17]([Cl:21])[n:18][cH:19][cH:20]1)[CH3:22].[K+:51].[K+:52].[K+:53].[Na+:62].[O-:58][C:59]([OH:60])=[O:61].[O:63]1[CH2:64][CH2:65][O:66][CH2:67][CH2:68]1.[OH2:75].[P:46]([O-:47])([O-:48])([O-:49])=[O:50].[S:54]([Cl:55])([Cl:56])=[O:57]>>[Cl:1][c:2]1[cH:3][c:4](-[c:40]2[cH:39][cH:38][c:37]([CH2:36][CH2:35][C:33]([O:32][CH3:31])=[O:34])[cH:42][cH:41]2)[cH:5][cH:6][c:7]1[CH:8]([C:9]([C:10]([F:11])([F:12])[F:13])([OH:14])[c:15]1[cH:16][c:17]([Cl:21])[n:18][cH:19][cH:20]1)[CH3:22]

Participants

11

Reactant 10

HCID 769Bicarbonate IonHCID 813Potassium Cation3×HCID 923Sodium ionHCID 962WaterHCID 1061PhosphateHCID 8857Ethyl AcetateHCID 24386Thionyl ChlorideHCID 312751,4-DioxaneHCID 37799334-(2-Methoxycarbonylethyl)benzeneboronic acidHCID 86629107Trifluoro-methanesulfonic acid 3-chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenyl ester

Product 1

HCID 866459473-{3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-4-yl}-propionic acid methyl ester

Sources & evidence

ORD record
ord-83188fcba17a4084b29e4afed4711c93
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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