Acetate → 6-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(3-methyl-2-oxo-2,3-dihydro-benzooxazol-5-yl)-propyl]-phenyl}-nicotinic acid methyl ester

HRID 694526Notes

Reaction equation

HRID 694526 reaction equation
[Br:1][c:2]1[cH:3][c:4]([Cl:27])[c:5]([CH:8]([C:9]([C:10]([F:11])([F:12])[F:13])([OH:14])[c:15]2[cH:16][cH:17][c:18]3[c:19]([n:20]([CH3:24])[c:21](=[O:23])[o:22]3)[cH:25]2)[CH3:26])[cH:6][cH:7]1.[C:44](=[O:45])([O-:46])[O-:47].[CH3:29][C:30](=[O:31])[O-:32].[CH3:33][O:34][C:35]([c:36]1[cH:37][n:38][c:39]([Cl:42])[cH:40][cH:41]1)=[O:43].[K+:28].[Na+:48].[Na+:49].[O:50]1[CH2:51][CH2:52][O:53][CH2:54][CH2:55]1.[OH2:97].[Pd:56]([Cl:57])[Cl:58].[c:59]1([P:60]([c:61]2[cH:62][cH:63][cH:64][cH:65][cH:66]2)[c:67]2[cH:68][cH:69][cH:70][cH:71][cH:72]2)[cH:73][cH:74][cH:75][cH:76][cH:77]1.[c:78]1([P:79]([c:80]2[cH:81][cH:82][cH:83][cH:84][cH:85]2)[c:86]2[cH:87][cH:88][cH:89][cH:90][cH:91]2)[cH:92][cH:93][cH:94][cH:95][cH:96]1>>[c:2]1(-[c:39]2[n:38][cH:37][c:36]([C:35]([O:34][CH3:33])=[O:43])[cH:41][cH:40]2)[cH:3][c:4]([Cl:27])[c:5]([CH:8]([C:9]([C:10]([F:11])([F:12])[F:13])([OH:14])[c:15]2[cH:16][cH:17][c:18]3[c:19]([n:20]([CH3:24])[c:21](=[O:23])[o:22]3)[cH:25]2)[CH3:26])[cH:6][cH:7]1

Participants

11

Reactant 10

HCID 175AcetateHCID 813Potassium CationHCID 923Sodium ion2×HCID 962WaterHCID 11776Triphenylphosphine2×HCID 19660Carbonate IonHCID 24290Palladium ChlorideHCID 312751,4-DioxaneHCID 254249Methyl 6-chloropyridine-3-carboxylateHCID 666969815-[2-(4-Bromo-2-chloro-phenyl)-1-hydroxy-1-trifluoromethyl-propyl]-3-methyl-3H-benzooxazol-2-one

Product 1

HCID 666970026-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(3-methyl-2-oxo-2,3-dihydro-benzooxazol-5-yl)-propyl]-phenyl}-nicotinic acid methyl ester

Sources & evidence

ORD record
ord-3ee34ea55b7349849a68860688680d8f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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