Bicarbonate Ion → 4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide

HRID 2329822Notes

Reaction equation

HRID 2329822 reaction equation
[CH:1](=[O:2])[c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]2[cH:11][cH:12][c:13]([O:16][CH2:17][C:18]([CH:19]([F:20])[F:21])([F:22])[F:23])[cH:14][cH:15]2)[cH:24][cH:25]1.[Cl:72][CH2:73][Cl:74].[F:26][c:27]1[c:28]([C:34]([CH2:35][n:36]2[n:37][cH:38][n:39][cH:40]2)([CH:41]([CH3:42])[S:43][CH:44]([CH2:45][OH:46])[CH2:47][OH:48])[OH:49])[cH:29][cH:30][c:31]([F:33])[cH:32]1.[Na+:62].[O:67]1[CH2:68][CH2:69][CH2:70][CH2:71]1.[OH2:50].[OH:63][C:64](=[O:65])[O-:66].[c:51]1([CH3:52])[cH:53][cH:54][c:55]([S:56]([OH:57])(=[O:58])=[O:59])[cH:60][cH:61]1>>[CH:1]1([c:3]2[cH:4][cH:5][c:6]([C:7](=[O:8])[NH:9][c:10]3[cH:11][cH:12][c:13]([O:16][CH2:17][C:18]([CH:19]([F:20])[F:21])([F:22])[F:23])[cH:14][cH:15]3)[cH:24][cH:25]2)[O:2][CH2:47][CH:44]([S:43][CH:41]([C:34]([c:28]2[c:27]([F:26])[cH:32][c:31]([F:33])[cH:30][cH:29]2)([CH2:35][n:36]2[n:37][cH:38][n:39][cH:40]2)[OH:49])[CH3:42])[CH2:45][O:46]1

Participants

9

Reactant 8

HCID 769Bicarbonate IonHCID 923Sodium ionHCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 187662944-Formyl-4'-(2,2,3,3-tetrafluoropropoxy)benzanilideHCID 187663962-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanylpropane-1,3-diol

Product 1

HCID 187663734-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide

Sources & evidence

ORD record
ord-e4821dcd181f47cfbd9a2535d1b08263
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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