Dichloromethane → Trifluoroacetic acid

HRID 666016Notes

Reaction equation

HRID 666016 reaction equation
[C:1]([O:2][C:3](=[O:4])[NH:7][C:8]1([C:11]([NH:12][CH:13]([C:14](=[O:15])[N:16]2[CH:17]([CH2:38][CH:39]3[CH2:40][CH2:41]3)[CH2:18][N:19]([CH:22]([CH2:23][c:24]3[cH:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]4[cH:32][cH:33]3)[C:34]([NH:35][CH3:36])=[O:37])[CH2:20][CH2:21]2)[CH2:42][c:43]2[cH:44][cH:45][c:46]([F:49])[cH:47][cH:48]2)=[O:50])[CH2:9][CH2:10]1)([CH3:5])([CH3:6])[CH3:51].[CH3:59][O:60][c:61]1[cH:62][cH:63][cH:64][cH:65][cH:66]1.[Cl:67][CH2:68][Cl:69].[F:52][C:53]([C:54](=[O:55])[OH:56])([F:57])[F:58]>>[F:52][C:53]([C:54](=[O:55])[OH:56])([F:57])[F:58].[NH2:7][C:8]1([C:11]([NH:12][CH:13]([C:14](=[O:15])[N:16]2[CH:17]([CH2:38][CH:39]3[CH2:40][CH2:41]3)[CH2:18][N:19]([CH:22]([CH2:23][c:24]3[cH:25][c:26]4[cH:27][cH:28][cH:29][cH:30][c:31]4[cH:32][cH:33]3)[C:34]([NH:35][CH3:36])=[O:37])[CH2:20][CH2:21]2)[CH2:42][c:43]2[cH:44][cH:45][c:46]([F:49])[cH:47][cH:48]2)=[O:50])[CH2:9][CH2:10]1

Participants

6

Reactant 4

HCID 6344DichloromethaneHCID 6422Trifluoroacetic acidHCID 7519AnisoleHCID 69587840{1-[2-[2-Cyclopropylmethyl-4-(1-methylcarbamoyl-2-naphthalen-2-ylethyl)-piperazin-1-yl]-1-(4-fluorobenzyl)-2-oxo-ethylcarbamoyl]cyclopropyl}-carbamic acid tert-butyl ester

Product 2

HCID 6422Trifluoroacetic acidHCID 697455311-amino-N-[1-[2-(cyclopropylmethyl)-4-[1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]piperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide

Sources & evidence

ORD record
ord-51e47576a59b41f7a052024095504b19
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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