Acetamide → 4-(5-Acetylamino-3-trifluoromethyl-pyridin-2-yl)-piperazine-1-carboxylic acid benzyl ester
Reaction equation
[C:74](=[O:75])([O-:76])[O-:77].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[N:11]1[CH2:12][CH2:13][N:14]([c:17]2[n:18][cH:19][c:20]([Br:27])[cH:21][c:22]2[C:23]([F:24])([F:25])[F:26])[CH2:15][CH2:16]1.[CH2:80]1[O:81][CH2:82][CH2:83][O:84][CH2:85]1.[CH3:28][C:29]([NH2:30])=[O:31].[CH:110](=[CH:111][C:112]([CH:113]=[CH:114][c:115]1[cH:116][cH:117][cH:118][cH:119][cH:120]1)=[O:121])[c:122]1[cH:123][cH:124][cH:125][cH:126][cH:127]1.[CH:128](=[CH:129][C:130]([CH:131]=[CH:132][c:133]1[cH:134][cH:135][cH:136][cH:137][cH:138]1)=[O:139])[c:140]1[cH:141][cH:142][cH:143][cH:144][cH:145]1.[CH:86]([Cl:87])([Cl:88])[Cl:89].[CH:92](=[CH:93][C:94]([CH:95]=[CH:96][c:97]1[cH:98][cH:99][cH:100][cH:101][cH:102]1)=[O:103])[c:104]1[cH:105][cH:106][cH:107][cH:108][cH:109]1.[Cs+:78].[Cs+:79].[Pd:90].[Pd:91].[c:32]1([P:33]([c:34]2[cH:35][cH:36][cH:37][cH:38][cH:39]2)[c:40]2[c:41]3[c:65]([cH:66][cH:67][cH:68]2)[C:62]([CH3:63])([CH3:64])[c:44]2[c:43]([c:48]([P:49]([c:50]4[cH:51][cH:52][cH:53][cH:54][cH:55]4)[c:56]4[cH:57][cH:58][cH:59][cH:60][cH:61]4)[cH:47][cH:46][cH:45]2)[O:42]3)[cH:69][cH:70][cH:71][cH:72][cH:73]1>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][C:9](=[O:10])[N:11]1[CH2:12][CH2:13][N:14]([c:17]2[n:18][cH:19][c:20]([NH:30][C:29]([CH3:28])=[O:31])[cH:21][c:22]2[C:23]([F:24])([F:25])[F:26])[CH2:15][CH2:16]1Participants
10
Reactant 9
HCID 178Acetamide
HCID 6212Chloroform
HCID 19660Carbonate Ion
HCID 23938Palladium2×
HCID 312751,4-Dioxane
HCID 95417Dibenzylidene acetone3×
HCID 104967Cesium cation2×
HCID 6360441,1'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(1,1-diphenylphosphine)
HCID 674006394-(5-Bromo-3-trifluoromethyl-pyridin-2-yl)-piperazine-1-carboxylic acid benzyl esterProduct 1
Sources & evidence
- ORD record
- ord-13a0036c2fe14bd1a38cedd58036c71d
- Source dataset
- Training data from https://doi.org/10.1039/C8SC04228D (2/10)
Reaction notes
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