Hydrochloric Acid → 3-{[{[5'-Isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}(methoxycarbonyl)amino]methyl}-5-(trifluoromethyl)benzoic acid

HRID 1234563

Reaction equation

HRID 1234563 reaction equation
[C:63]([OH:64])([CH3:65])([CH3:66])[CH3:67].[CH2:51]1[O:52][CH2:53][CH2:54][CH2:55]1.[CH3:1][O:2][C:3]([N:4]([CH2:5][c:6]1[c:7](-[c:16]2[c:17]([O:25][CH3:26])[cH:18][cH:19][c:20]([CH:22]([CH3:23])[CH3:24])[cH:21]2)[cH:8][cH:9][c:10]([C:12]([F:13])([F:14])[F:15])[cH:11]1)[CH2:27][c:28]1[cH:29][c:30]([CH:38]=[O:39])[cH:31][c:32]([C:34]([F:35])([F:36])[F:37])[cH:33]1)=[O:40].[CH3:41][C:42](=[CH:43][CH3:44])[CH3:45].[CH3:57][CH2:58][O:59][C:60]([CH3:61])=[O:62].[Cl+:46]([O-:47])[O-:48].[ClH:50].[Na+:49].[OH2:56]>>[CH3:1][O:2][C:3]([N:4]([CH2:5][c:6]1[c:7](-[c:16]2[c:17]([O:25][CH3:26])[cH:18][cH:19][c:20]([CH:22]([CH3:23])[CH3:24])[cH:21]2)[cH:8][cH:9][c:10]([C:12]([F:13])([F:14])[F:15])[cH:11]1)[CH2:27][c:28]1[cH:29][c:30]([C:38](=[O:39])[OH:47])[cH:31][c:32]([C:34]([F:35])([F:36])[F:37])[cH:33]1)=[O:40]

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 923Sodium ionHCID 962WaterHCID 6386tert-ButanolHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 105532-Methyl-2-buteneHCID 197148ChloriteHCID 11497822Methyl[3-formyl-5-(trifluoromethyl)benzyl]{[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}carbamate

Product 1

HCID 115560893-{[{[5'-Isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}(methoxycarbonyl)amino]methyl}-5-(trifluoromethyl)benzoic acid

Sources & evidence

ORD record
ord-1914ed816dd648bd95bf798937691563
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (5/10)

Linked notes

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