Toluene → [3-(2-Chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)anilino]piperidine-1-carboxylate

HRID 205068Notes

Reaction equation

HRID 205068 reaction equation
[CH3:45][N:46]([CH3:47])[c:48]1[cH:49][cH:50][n:51][cH:52][cH:53]1.[CH3:54][c:55]1[cH:56][cH:57][cH:58][cH:59][cH:60]1.[CH3:61][CH2:62][O:63][C:64](=[O:65])[CH3:66].[CH:16]([N:17]([CH2:18][CH3:19])[CH:20]([CH3:21])[CH3:22])([CH3:23])[CH3:24].[Cl:1][c:2]1[n:3]([CH2:10][C:11]([CH2:12][OH:13])([CH3:14])[OH:15])[cH:4][c:5]([N+:7](=[O:8])[O-:9])[n:6]1.[F:25][C:26]([c:27]1[cH:28][cH:29][c:30]([NH:33][CH:34]2[CH2:35][CH2:36][N:37]([C:40](=[O:41])[Cl:42])[CH2:38][CH2:39]2)[cH:31][cH:32]1)([F:43])[F:44]>>[Cl:1][c:2]1[n:3]([CH2:10][C:11]([CH2:12][O:13][C:40]([N:37]2[CH2:36][CH2:35][CH:34]([NH:33][c:30]3[cH:29][cH:28][c:27]([C:26]([F:25])([F:43])[F:44])[cH:32][cH:31]3)[CH2:39][CH2:38]2)=[O:41])([CH3:14])[OH:15])[cH:4][c:5]([N+:7](=[O:8])[O-:9])[n:6]1

Participants

7

Reactant 6

HCID 1140TolueneHCID 8857Ethyl AcetateHCID 142844-(Dimethylamino)pyridineHCID 81531DiisopropylethylamineHCID 23081081(2R)-3-(2-Chloro-4-nitro-1H-imidazol-1-yl)-2-methyl-1,2-propanediolHCID 230810884-(4-Trifluoromethylphenylamino)piperidine-1-carbonylchloride

Product 1

HCID 69479084[3-(2-Chloro-4-nitroimidazol-1-yl)-2-hydroxy-2-methylpropyl] 4-[4-(trifluoromethyl)anilino]piperidine-1-carboxylate

Sources & evidence

ORD record
ord-a7169c6d8db14bf987cb15ad70fa5e31
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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