Sodium ion → 2-(4-(2-((Benzyloxy)methyl)-4-(2-thiophenylsulfonyl)-1-piperazinyl)phenyl)-1,1,1-trifluoro-2-propanol

HRID 1549922Notes

Reaction equation

HRID 1549922 reaction equation
[Br:24][c:25]1[cH:26][cH:27][c:28]([C:31]([C:32]([F:33])([F:34])[F:35])([CH3:36])[OH:37])[cH:29][cH:30]1.[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][CH2:9][CH:10]1[CH2:11][N:12]([S:16](=[O:17])(=[O:18])[c:19]2[s:20][cH:21][cH:22][cH:23]2)[CH2:13][CH2:14][NH:15]1.[CH3:139][c:140]1[cH:141][cH:142][cH:143][cH:144][cH:145]1.[CH3:71][C:72]([CH3:73])([O-:74])[CH3:75].[CH3:77][CH2:78][O:79][C:80]([CH3:81])=[O:82].[CH:38]1([P:39]([CH:40]2[CH2:41][CH2:42][CH2:43][CH2:44][CH2:45]2)[c:46]2[cH:47][cH:48][cH:49][cH:50][c:51]2-[c:52]2[c:53]([O:54][CH:55]([CH3:56])[CH3:57])[cH:58][cH:59][cH:60][c:61]2[O:62][CH:63]([CH3:64])[CH3:65])[CH2:66][CH2:67][CH2:68][CH2:69][CH2:70]1.[Na+:76].[O:103]=[C:104]([CH:105]=[CH:106][c:107]1[cH:108][cH:109][cH:110][cH:111][cH:112]1)[CH:113]=[CH:114][c:115]1[cH:116][cH:117][cH:118][cH:119][cH:120]1.[O:121]=[C:122]([CH:123]=[CH:124][c:125]1[cH:126][cH:127][cH:128][cH:129][cH:130]1)[CH:131]=[CH:132][c:133]1[cH:134][cH:135][cH:136][cH:137][cH:138]1.[O:85]=[C:86]([CH:87]=[CH:88][c:89]1[cH:90][cH:91][cH:92][cH:93][cH:94]1)[CH:95]=[CH:96][c:97]1[cH:98][cH:99][cH:100][cH:101][cH:102]1.[Pd:83].[Pd:84]>>[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][CH2:9][CH:10]1[CH2:11][N:12]([S:16](=[O:17])(=[O:18])[c:19]2[s:20][cH:21][cH:22][cH:23]2)[CH2:13][CH2:14][N:15]1[c:25]1[cH:26][cH:27][c:28]([C:31]([C:32]([F:33])([F:34])[F:35])([CH3:36])[OH:37])[cH:29][cH:30]1

Participants

10

Reactant 9

HCID 923Sodium ionHCID 1140TolueneHCID 8857Ethyl AcetateHCID 23938Palladium2×HCID 95417Dibenzylidene acetone3×HCID 45749132-Methylpropan-2-olateHCID 162179852-Dicyclohexylphosphino-2',6'-diisopropoxybiphenylHCID 583472902-(4-Bromophenyl)-1,1,1-trifluoropropan-2-olHCID 665827403-(Benzyloxymethyl)-1-(thiophen-2-ylsulfonyl)piperazine

Product 1

HCID 665825752-(4-(2-((Benzyloxy)methyl)-4-(2-thiophenylsulfonyl)-1-piperazinyl)phenyl)-1,1,1-trifluoro-2-propanol

Sources & evidence

ORD record
ord-c741e966dd3d4cb19a60a6fe42dc208d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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