Bicarbonate Ion → 1-[4-(1,1-dimethylethyl)phenyl]-4-[4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]carbonyl]-1-piperidinyl]-1-butanone

HRID 2130586Notes

Reaction equation

HRID 2130586 reaction equation
[C:42](=[O:43])([OH:44])[O-:45].[CH3:49][c:50]1[cH:51][cH:52][cH:53][cH:54][cH:55]1.[Cl:26][CH2:27][CH2:28][CH2:29][C:30](=[O:31])[c:32]1[cH:33][cH:34][c:35]([C:38]([CH3:39])([CH3:40])[CH3:41])[cH:36][cH:37]1.[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:8][n:9]2[c:10]([C:18](=[O:19])[CH:20]3[CH2:21][CH2:22][NH:23][CH2:24][CH2:25]3)[n:11][c:12]3[c:13]2[cH:14][cH:15][cH:16][cH:17]3)[cH:6][cH:7]1.[I-:48].[K+:46].[K+:47].[OH2:56]>>[F:1][c:2]1[cH:3][cH:4][c:5]([CH2:8][n:9]2[c:10]([C:18](=[O:19])[CH:20]3[CH2:21][CH2:22][N:23]([CH2:27][CH2:28][CH2:29][C:30](=[O:31])[c:32]4[cH:33][cH:34][c:35]([C:38]([CH3:39])([CH3:40])[CH3:41])[cH:36][cH:37]4)[CH2:24][CH2:25]3)[n:11][c:12]3[c:13]2[cH:14][cH:15][cH:16][cH:17]3)[cH:6][cH:7]1

Participants

8

Reactant 7

HCID 769Bicarbonate IonHCID 813Potassium Cation2×HCID 962WaterHCID 1140TolueneHCID 30165Iodide IonHCID 27236944'-tert-Butyl-4-chlorobutyrophenoneHCID 155428834-(1-(4-fluorobenzyl)-1H-benzimidazole-2-carbonyl)piperidine

Product 1

HCID 198004991-[4-(1,1-dimethylethyl)phenyl]-4-[4-[[1-[(4-fluorophenyl)methyl]-1H-benzimidazol-2-yl]carbonyl]-1-piperidinyl]-1-butanone

Sources & evidence

ORD record
ord-191d00b6619c4b4d831bfe8c2ee07afb
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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