1,2-Dichloroethane → N-Desmethyl Netupitant
Reaction equation
[CH3:42][N:43]([CH3:44])[c:45]1[c:46]2[c:47]([cH:48][cH:49][cH:50][c:51]2[N:52]([CH3:53])[CH3:54])[cH:55][cH:56][cH:57]1.[Cl:58][C:59]([O:60][CH:61]([Cl:62])[CH3:63])=[O:64].[Cl:65][CH2:66][CH2:67][Cl:68].[F:1][C:2]([c:3]1[cH:4][c:5]([C:13]([C:14](=[O:15])[N:16]([c:17]2[cH:18][n:19][c:20]([N:30]3[CH2:31][CH2:32][N:33]([CH3:36])[CH2:34][CH2:35]3)[cH:21][c:22]2-[c:23]2[c:24]([CH3:29])[cH:25][cH:26][cH:27][cH:28]2)[CH3:37])([CH3:38])[CH3:39])[cH:6][c:7]([C:9]([F:10])([F:11])[F:12])[cH:8]1)([F:40])[F:41]>>[F:1][C:2]([c:3]1[cH:4][c:5]([C:13]([C:14](=[O:15])[N:16]([c:17]2[cH:18][n:19][c:20]([N:30]3[CH2:31][CH2:32][NH:33][CH2:34][CH2:35]3)[cH:21][c:22]2-[c:23]2[c:24]([CH3:29])[cH:25][cH:26][cH:27][cH:28]2)[CH3:37])([CH3:38])[CH3:39])[cH:6][c:7]([C:9]([F:10])([F:11])[F:12])[cH:8]1)([F:40])[F:41]Participants
5
Sources & evidence
- ORD record
- ord-3c1e9d2567314cf98a4697136b44b251
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaction notes
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