Acetate → 2-[5-(3,5-Bis-trifluoromethyl-phenylamino)-4'-chloro-3'-trifluoromethyl-biphenyl-3-yl]-4-methyl-pentanoic acid methyl ester

HRID 2129520Notes

Reaction equation

HRID 2129520 reaction equation
[CH3:1][O:2][C:3]([CH:4]([CH2:5][CH:6]([CH3:7])[CH3:8])[c:9]1[cH:10][c:11](-[c:23]2[cH:24][c:25]([C:30]([F:31])([F:32])[F:33])[c:26]([Cl:29])[cH:27][cH:28]2)[cH:12][c:13]([O:15][S:16]([C:17]([F:18])([F:19])[F:20])(=[O:21])=[O:22])[cH:14]1)=[O:34].[CH3:50][C:51]([CH3:52])([O-:53])[CH3:54].[CH3:56][c:57]1[cH:58][cH:59][cH:60][cH:61][cH:62]1.[F:35][C:36]([c:37]1[cH:38][c:39]([NH2:40])[cH:41][c:42]([C:44]([F:45])([F:46])[F:47])[cH:43]1)([F:48])[F:49].[Na+:55].[O-:64][C:65]([CH3:66])=[O:67].[O-:68][C:69]([CH3:70])=[O:71].[Pd+2:63]>>[CH3:1][O:2][C:3]([CH:4]([CH2:5][CH:6]([CH3:7])[CH3:8])[c:9]1[cH:10][c:11](-[c:23]2[cH:24][c:25]([C:30]([F:31])([F:32])[F:33])[c:26]([Cl:29])[cH:27][cH:28]2)[cH:12][c:13]([NH:40][c:39]2[cH:38][c:37]([C:36]([F:35])([F:48])[F:49])[cH:43][c:42]([C:44]([F:45])([F:46])[F:47])[cH:41]2)[cH:14]1)=[O:34]

Participants

8

Reactant 7

HCID 175Acetate2×HCID 923Sodium ionHCID 1140TolueneHCID 9480Benzenamine, 3,5-bis(trifluoromethyl)-HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 45749132-Methylpropan-2-olateHCID 577549642-(4'-Chloro-5-trifluoromethanesulfonyloxy-3'-trifluoromethyl-biphenyl-3-yl)-4-methyl-pentanoic acid methyl ester

Product 1

HCID 577550562-[5-(3,5-Bis-trifluoromethyl-phenylamino)-4'-chloro-3'-trifluoromethyl-biphenyl-3-yl]-4-methyl-pentanoic acid methyl ester

Sources & evidence

ORD record
ord-4f14777a2ede45e2ad66b5d3a6e73a7f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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