Chloride → 3-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide

HRID 1121483Notes

Reaction equation

HRID 1121483 reaction equation
[CH:61]([NH:62][CH:63]([CH3:64])[CH3:65])([CH3:66])[CH3:67].[Cl-:21].[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][c:10]([C:11](=[O:12])[OH:13])[cH:14][c:15]([C:17]([CH3:18])([CH3:19])[OH:20])[cH:16]2)[n:6][cH:7]1.[K+:22].[O-:23][n+:24]1[cH:25][c:26]([CH:34]([CH3:35])[NH2:36])[cH:27][cH:28][c:29]1[C:30]([F:31])([F:32])[F:33].[O:68]=[CH:69][N:70]([CH3:71])[CH3:72].[P-:37]([F:38])([F:39])([F:40])([F:41])([F:42])[F:43].[n:44]1([O:45][C:46]([N:47]([CH3:48])[CH3:49])=[N+:50]([CH3:51])[CH3:52])[c:53]2[n:54][cH:55][cH:56][cH:57][c:58]2[n:59][n:60]1>>[Cl:1][c:2]1[cH:3][cH:4][c:5](-[c:8]2[cH:9][c:10]([C:11](=[O:13])[NH:36][CH:34]([c:26]3[cH:25][n+:24]([O-:23])[c:29]([C:30]([F:31])([F:32])[F:33])[cH:28][cH:27]3)[CH3:35])[cH:14][c:15]([C:17]([CH3:18])([CH3:19])[OH:20])[cH:16]2)[n:6][cH:7]1

Participants

9

Reactant 8

HCID 312ChlorideHCID 813Potassium CationHCID 6228DimethylformamideHCID 7912DiisopropylamineHCID 9886HexafluorophosphateHCID 4641409(Dimethylamino)-N,N-dimethyl(3H-(1,2,3)triazolo(4,5-b)pyridin-3-yloxy)methaniminiumHCID 66697576HCID 66697576, compoundHCID 68500303HCID 68500303, compound

Product 1

HCID 1784647033-(5-chloro-2-pyridinyl)-5-(2-hydroxypropan-2-yl)-N-[1-[1-oxido-6-(trifluoromethyl)pyridin-1-ium-3-yl]ethyl]benzamide

Sources & evidence

ORD record
ord-d0c2fda7011d4e13ae6df207619c13a5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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