Cycloheptanecarboxylic acid → 4''-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid cycloheptanecarbonyl-amide

HRID 665547Notes

Reaction equation

HRID 665547 reaction equation
[C:11]([n:12]1[cH:13][cH:14][n:15][cH:16]1)([n:17]1[cH:18][cH:19][n:20][cH:21]1)=[O:22].[CH2:23]([CH2:24][CH2:25][CH3:26])[c:27]1[n:28]([CH2:43][c:44]2[cH:45][cH:46][c:47](-[c:50]3[c:51]([S:56]([NH2:57])(=[O:58])=[O:59])[cH:52][cH:53][cH:54][cH:55]3)[cH:48][cH:49]2)[c:29](=[O:42])[n:30](-[c:32]2[c:33]([C:38]([F:39])([F:40])[F:41])[cH:34][cH:35][cH:36][cH:37]2)[n:31]1.[CH2:60]1[CH2:61][CH2:62][C:63]2=[N:68][CH2:67][CH2:66][CH2:65][N:64]2[CH2:69][CH2:70]1.[CH:1]1([C:8](=[O:9])[OH:10])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7]1>>[CH:1]1([C:8](=[O:10])[NH:57][S:56]([c:51]2[c:50](-[c:47]3[cH:46][cH:45][c:44]([CH2:43][n:28]4[c:27]([CH2:23][CH2:24][CH2:25][CH3:26])[n:31][n:30](-[c:32]5[c:33]([C:38]([F:39])([F:40])[F:41])[cH:34][cH:35][cH:36][cH:37]5)[c:29]4=[O:42])[cH:49][cH:48]3)[cH:55][cH:54][cH:53][cH:52]2)(=[O:58])=[O:59])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7]1

Participants

5

Reactant 4

HCID 15091Cycloheptanecarboxylic acidHCID 682631,1'-CarbonyldiimidazoleHCID 811841,8-Diazabicyclo(5.4.0)undec-7-eneHCID 103469025-n-Butyl-2,4-dihydro-4-[(2'-sulfamoylbiphenyl-4-yl)methyl]-2-[2-(trifluoromethyl)phenyl]-3H-1,2,4-triazol-3-one

Product 1

HCID 103269724''-[3-Butyl-5-oxo-1-(2-trifluoromethyl-phenyl)-1,5-dihydro-[1,2,4]triazol-4-ylmethyl]-biphenyl-2-sulfonic acid cycloheptanecarbonyl-amide

Sources & evidence

ORD record
ord-3b09cffaefde49faa782c2b7dda5cb04
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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