Hydrochloric Acid → 1-(3,5-difluoro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid {2-[4-(2-chloro-phenoxy)-piperidin-1-yl]-2-oxo-ethyl}-amide

HRID 1127388Notes

Reaction equation

HRID 1127388 reaction equation
[CH3:45][CH2:46][N:47]=[C:48]=[N:49][CH2:50][CH2:51][CH2:52][N:53]([CH3:54])[CH3:55].[CH:1]([N:2]([CH2:3][CH3:4])[CH:5]([CH3:6])[CH3:7])([CH3:8])[CH3:9].[ClH:56].[F:10][c:11]1[cH:12][c:13](-[n:18]2[n:19][n:20][c:21]([C:23](=[O:24])[OH:25])[cH:22]2)[cH:14][c:15]([F:17])[cH:16]1.[F:26][c:27]1[cH:28][c:29]([NH2:34])[cH:30][c:31]([F:32])[cH:33]1.[NH2:57][CH2:58][C:59](=[O:60])[N:61]1[CH2:62][CH2:63][CH:64]([O:67][c:68]2[c:69]([Cl:74])[cH:70][cH:71][cH:72][cH:73]2)[CH2:65][CH2:66]1.[O:75]=[CH:76][N:77]([CH3:78])[CH3:79].[OH2:80].[OH:35][n:36]1[c:37]2[c:38]([cH:39][cH:40][cH:41][cH:42]2)[n:43][n:44]1>>[F:10][c:11]1[cH:12][c:13](-[n:18]2[n:19][n:20][c:21]([C:23](=[O:25])[NH:57][CH2:58][C:59](=[O:60])[N:61]3[CH2:62][CH2:63][CH:64]([O:67][c:68]4[c:69]([Cl:74])[cH:70][cH:71][cH:72][cH:73]4)[CH2:65][CH2:66]3)[cH:22]2)[cH:14][c:15]([F:17])[cH:16]1

Participants

10

Reactant 9

HCID 313Hydrochloric AcidHCID 962WaterHCID 6228DimethylformamideHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 81531DiisopropylethylamineHCID 965953,5-DifluoroanilineHCID 287431861-(3,5-difluorophenyl)-1H-1,2,3-triazole-4-carboxylic acidHCID 593762772-Amino-1-[4-(2-chlorophenoxy)piperidin-1-yl]ethanone

Product 1

HCID 578744611-(3,5-difluoro-phenyl)-1H-[1,2,3]triazole-4-carboxylic acid {2-[4-(2-chloro-phenoxy)-piperidin-1-yl]-2-oxo-ethyl}-amide

Sources & evidence

ORD record
ord-821c612c81774dbf8a73d7d9beb80db6
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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