Sodium ion → 2-{trans-4-[Methyl(4-nitro-3-trifluoromethyl-phenyl)-amino]-cyclohexyloxy}-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethanone

HRID 2126445Notes

Reaction equation

HRID 2126445 reaction equation
[CH3:43][I:44].[H-:41].[N+:1](=[O:2])([O-:3])[c:4]1[c:5]([C:37]([F:38])([F:39])[F:40])[cH:6][c:7]([NH:10][CH:11]2[CH2:12][CH2:13][CH:14]([O:17][CH2:18][C:19](=[O:20])[N:21]3[CH2:22][CH2:23][N:24]([c:27]4[cH:28][cH:29][c:30]([C:33]([F:34])([F:35])[F:36])[cH:31][cH:32]4)[CH2:25][CH2:26]3)[CH2:15][CH2:16]2)[cH:8][cH:9]1.[Na+:42].[O:45]1[CH2:46][CH2:47][CH2:48][CH2:49]1>>[N+:1](=[O:2])([O-:3])[c:4]1[c:5]([C:37]([F:38])([F:39])[F:40])[cH:6][c:7]([N:10]([CH:11]2[CH2:12][CH2:13][CH:14]([O:17][CH2:18][C:19](=[O:20])[N:21]3[CH2:22][CH2:23][N:24]([c:27]4[cH:28][cH:29][c:30]([C:33]([F:34])([F:35])[F:36])[cH:31][cH:32]4)[CH2:25][CH2:26]3)[CH2:15][CH2:16]2)[CH3:43])[cH:8][cH:9]1

Participants

6

Reactant 5

HCID 923Sodium ionHCID 6328Methyl iodideHCID 8028TetrahydrofuranHCID 166653HydrideHCID 441949812-[trans-4-(4-Nitro-3-trifluoromethyl-phenylamino)-cyclohexyloxy]-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethanone

Product 1

HCID 441939322-{trans-4-[Methyl(4-nitro-3-trifluoromethyl-phenyl)-amino]-cyclohexyloxy}-1-[4-(4-trifluoromethyl-phenyl)-piperazin-1-yl]-ethanone

Sources & evidence

ORD record
ord-666bda2e96c240378108e2d89b489998
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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