Sodium ion → 4-{4-[4-(3-tert-Butyl-phenylcarbamoyl)-2-fluoro-phenyl]-piperazin-1-yl}-benzoic acid

HRID 157702

Reaction equation

HRID 157702 reaction equation
[Br:27][c:28]1[cH:29][cH:30][c:31]([C:32](=[O:33])[OH:34])[cH:35][cH:36]1.[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:11][C:12]([c:13]2[cH:14][c:15]([F:25])[c:16]([N:19]3[CH2:20][CH2:21][NH:22][CH2:23][CH2:24]3)[cH:17][cH:18]2)=[O:26])[cH:8][cH:9][cH:10]1.[CH3:37][C:38]([CH3:39])([O-:40])[CH3:41].[Na+:42].[O:43]1[CH2:44][CH2:45][O:46][CH2:47][CH2:48]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:11][C:12]([c:13]2[cH:14][c:15]([F:25])[c:16]([N:19]3[CH2:20][CH2:21][N:22]([c:28]4[cH:29][cH:30][c:31]([C:32](=[O:33])[OH:34])[cH:35][cH:36]4)[CH2:23][CH2:24]3)[cH:17][cH:18]2)=[O:26])[cH:8][cH:9][cH:10]1

Participants

6

Reactant 5

HCID 923Sodium ionHCID 114644-Bromobenzoic acidHCID 312751,4-DioxaneHCID 45749132-Methylpropan-2-olateHCID 59318037N-(3-tert-Butyl-phenyl)-3-fluoro-4-piperazin-1-yl-benzamide

Product 1

HCID 593181934-{4-[4-(3-tert-Butyl-phenylcarbamoyl)-2-fluoro-phenyl]-piperazin-1-yl}-benzoic acid

Sources & evidence

ORD record
ord-b64d722cf3694a1f9e5e64cf944252d8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Linked notes

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