Methanol → Trans-2-Chloro-N-(4-{[4-(4-chloro-phenyl)-isoxazol-3-ylamino]-methyl}-cyclohexyl)-5-trifluoromethyl-benzamide

HRID 303419Notes

Reaction equation

HRID 303419 reaction equation
[BH4-:36].[CH3:40][CH:41]([CH3:42])[O-:43].[CH3:45][CH:46]([CH3:47])[O-:48].[CH3:49][CH:50]([CH3:51])[O-:52].[CH3:53][CH:54]([CH3:55])[O-:56].[CH3:57][OH:58].[CH3:59][CH2:60][O:61][C:62](=[O:63])[CH3:64].[Cl:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH:7]2[CH2:8][CH2:9][CH:10]([CH:13]=[O:14])[CH2:11][CH2:12]2)[cH:15][c:16]([C:19]([F:20])([F:21])[F:22])[cH:17][cH:18]1.[Cl:23][c:24]1[cH:25][cH:26][c:27](-[c:30]2[c:31]([NH2:35])[n:32][o:33][cH:34]2)[cH:28][cH:29]1.[Na+:37].[Na+:39].[OH-:38].[Ti+4:44]>>[Cl:1][c:2]1[c:3]([C:4](=[O:5])[NH:6][CH:7]2[CH2:8][CH2:9][CH:10]([CH2:13][NH:35][c:31]3[c:30](-[c:27]4[cH:26][cH:25][c:24]([Cl:23])[cH:29][cH:28]4)[cH:34][o:33][n:32]3)[CH2:11][CH2:12]2)[cH:15][c:16]([C:19]([F:20])([F:21])[F:22])[cH:17][cH:18]1

Participants

10

Reactant 9

HCID 887MethanolHCID 923Sodium ion2×HCID 961HydroxideHCID 8857Ethyl AcetateHCID 28123BorohydrideHCID 114942Titanium cation (4+)HCID 3260420Isopropanolate4×HCID 57465898HCID 57465898, compoundHCID 58317287Cis-2-Chloro-N-(4-formyl-cyclohexyl)-5-trifluoromethyl-benzamide

Product 1

HCID 58317495Trans-2-Chloro-N-(4-{[4-(4-chloro-phenyl)-isoxazol-3-ylamino]-methyl}-cyclohexyl)-5-trifluoromethyl-benzamide

Sources & evidence

ORD record
ord-c7d186c366d746d6ae5e39f2104b78d5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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