1,2-Dichloroethane → Trifluoroacetic acid

HRID 2329758Notes

Reaction equation

HRID 2329758 reaction equation
[C:1]([O:2][C:3](=[O:4])[N:8]1[CH2:9][CH:10]([C:12]([NH:13][CH:14]([C:15](=[O:16])[N:17]2[CH:18]([CH2:39][CH3:40])[CH2:19][N:20]([CH:23]([CH2:24][c:25]3[cH:26][c:27]4[cH:28][cH:29][cH:30][cH:31][c:32]4[cH:33][cH:34]3)[C:35]([NH:36][CH3:37])=[O:38])[CH2:21][CH2:22]2)[CH2:41][c:42]2[cH:43][cH:44][c:45]([F:48])[cH:46][cH:47]2)=[O:49])[CH2:11]1)([CH3:5])([CH3:6])[CH3:7].[Cl:50][CH2:51][CH2:52][Cl:53].[Cl:54][CH2:55][Cl:56].[F:57][C:58]([C:59](=[O:60])[OH:61])([F:62])[F:63].[OH2:64]>>[F:57][C:58]([C:59](=[O:60])[OH:61])([F:62])[F:63].[NH:8]1[CH2:9][CH:10]([C:12]([NH:13][CH:14]([C:15](=[O:16])[N:17]2[CH:18]([CH2:39][CH3:40])[CH2:19][N:20]([CH:23]([CH2:24][c:25]3[cH:26][c:27]4[cH:28][cH:29][cH:30][cH:31][c:32]4[cH:33][cH:34]3)[C:35]([NH:36][CH3:37])=[O:38])[CH2:21][CH2:22]2)[CH2:41][c:42]2[cH:43][cH:44][c:45]([F:48])[cH:46][cH:47]2)=[O:49])[CH2:11]1

Participants

7

Reactant 5

HCID 111,2-DichloroethaneHCID 962WaterHCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 695879793-[2-[2-Ethyl-4-(1-methylcarbamoyl-2-naphthalen-2-ylethyl)-piperazin-1-yl]-1-(4-fluorobenzyl)-2-oxo-ethylcarbamoyl]-azetidine-1-carboxylic acid tert-butyl ester

Product 2

HCID 6422Trifluoroacetic acidHCID 69746597N-[1-[2-ethyl-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]azetidine-3-carboxamide

Sources & evidence

ORD record
ord-3d14a6196b9148ea923760bac1b0e9a2
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (10/10)

Reaction notes

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