Bicarbonate Ion → 1-{2-[(3,5-Bis-trifluoromethyl-benzyl)-(2-fluoro-5-trifluoromethyl-benzyl)-amino]-pyrimidin-5-yl}-ethyl piperidine-4-carboxylate

HRID 100183Notes

Reaction equation

HRID 100183 reaction equation
[C:36]([P:37]([C:38]([CH3:39])([CH3:40])[CH3:41])[c:42]1[cH:43][cH:44][cH:45][cH:46][c:47]1-[c:48]1[cH:49][cH:50][cH:51][cH:52][cH:53]1)([CH3:54])([CH3:55])[CH3:56].[C:74](=[O:75])([OH:76])[O-:77].[CH3:142][CH2:143][O:144][C:145](=[O:146])[CH3:147].[CH3:57][C:58]([CH3:59])([O-:60])[CH3:61].[CH3:79][c:80]1[cH:81][cH:82][cH:83][cH:84][cH:85]1.[F:1][C:2]([c:3]1[cH:4][c:5]([CH2:6][N:7]([CH2:8][c:9]2[c:10]([F:19])[cH:11][cH:12][c:13]([C:15]([F:16])([F:17])[F:18])[cH:14]2)[c:20]2[n:21][cH:22][c:23]([Br:26])[cH:24][n:25]2)[cH:27][c:28]([C:30]([F:31])([F:32])[F:33])[cH:29]1)([F:34])[F:35].[NH:63]1[CH2:64][CH2:65][CH:66]([C:69](=[O:70])[O:71][CH2:72][CH3:73])[CH2:67][CH2:68]1.[Na+:62].[Na+:78].[O:106]=[C:107]([CH:108]=[CH:109][c:110]1[cH:111][cH:112][cH:113][cH:114][cH:115]1)[CH:116]=[CH:117][c:118]1[cH:119][cH:120][cH:121][cH:122][cH:123]1.[O:124]=[C:125]([CH:126]=[CH:127][c:128]1[cH:129][cH:130][cH:131][cH:132][cH:133]1)[CH:134]=[CH:135][c:136]1[cH:137][cH:138][cH:139][cH:140][cH:141]1.[O:88]=[C:89]([CH:90]=[CH:91][c:92]1[cH:93][cH:94][cH:95][cH:96][cH:97]1)[CH:98]=[CH:99][c:100]1[cH:101][cH:102][cH:103][cH:104][cH:105]1.[Pd:86].[Pd:87]>>[F:1][C:2]([c:3]1[cH:4][c:5]([CH2:6][N:7]([CH2:8][c:9]2[c:10]([F:19])[cH:11][cH:12][c:13]([C:15]([F:16])([F:17])[F:18])[cH:14]2)[c:20]2[n:21][cH:22][c:23]([CH:72]([O:71][C:69]([CH:66]3[CH2:65][CH2:64][NH:63][CH2:68][CH2:67]3)=[O:70])[CH3:73])[cH:24][n:25]2)[cH:27][c:28]([C:30]([F:31])([F:32])[F:33])[cH:29]1)([F:34])[F:35]

Participants

11

Reactant 10

HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 1140TolueneHCID 8857Ethyl AcetateHCID 23938Palladium2×HCID 70770Ethyl 4-piperidinecarboxylateHCID 95417Dibenzylidene acetone3×HCID 27342152-(Di-tert-butylphosphino)biphenylHCID 45749132-Methylpropan-2-olateHCID 86626777(3,5-Bis-trifluoromethyl-benzyl)-(5-bromo-pyrimidin-2-yl)-(2-fluoro-5-trifluoromethyl-benzyl)-amine

Product 1

HCID 866267791-{2-[(3,5-Bis-trifluoromethyl-benzyl)-(2-fluoro-5-trifluoromethyl-benzyl)-amino]-pyrimidin-5-yl}-ethyl piperidine-4-carboxylate

Sources & evidence

ORD record
ord-9dd3c162a40c4671a4ceb8f90c007a43
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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