Sodium ion → 1,1,1-Trifluoro-2-[4-[2-[(3-methylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

HRID 665844Notes

Reaction equation

HRID 665844 reaction equation
[Br:23][c:24]1[cH:25][cH:26][c:27]([C:30]([C:31]([F:32])([F:33])[F:34])([CH3:35])[OH:36])[cH:28][cH:29]1.[CH3:1][CH:2]1[CH2:3][O:4][CH2:5][CH2:6][N:7]1[CH2:8][CH:9]1[NH:10][CH2:11][CH2:12][N:13]([S:15](=[O:16])(=[O:17])[c:18]2[s:19][cH:20][cH:21][cH:22]2)[CH2:14]1.[CH3:37][C:38]([CH3:39])([O-:40])[CH3:41].[CH3:81][c:82]1[cH:83][cH:84][cH:85][cH:86][cH:87]1.[CH:43]1([P:44]([CH:45]2[CH2:46][CH2:47][CH2:48][CH2:49][CH2:50]2)[c:51]2[cH:52][cH:53][cH:54][cH:55][c:56]2-[c:57]2[c:58]([O:59][CH:60]([CH3:61])[CH3:62])[cH:63][cH:64][cH:65][c:66]2[O:67][CH:68]([CH3:69])[CH3:70])[CH2:71][CH2:72][CH2:73][CH2:74][CH2:75]1.[CH:77]([OH:78])([CH3:79])[CH3:80].[Na+:42].[OH2:76]>>[CH3:1][CH:2]1[CH2:3][O:4][CH2:5][CH2:6][N:7]1[CH2:8][CH:9]1[N:10]([c:24]2[cH:25][cH:26][c:27]([C:30]([C:31]([F:32])([F:33])[F:34])([CH3:35])[OH:36])[cH:28][cH:29]2)[CH2:11][CH2:12][N:13]([S:15](=[O:16])(=[O:17])[c:18]2[s:19][cH:20][cH:21][cH:22]2)[CH2:14]1

Participants

9

Reactant 8

HCID 923Sodium ionHCID 962WaterHCID 1140TolueneHCID 3776IsopropanolHCID 45749132-Methylpropan-2-olateHCID 162179852-Dicyclohexylphosphino-2',6'-diisopropoxybiphenylHCID 583472902-(4-Bromophenyl)-1,1,1-trifluoropropan-2-olHCID 771483733-Methyl-4-[(4-thiophen-2-ylsulfonylpiperazin-2-yl)methyl]morpholine

Product 1

HCID 706556751,1,1-Trifluoro-2-[4-[2-[(3-methylmorpholin-4-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

Sources & evidence

ORD record
ord-d2e91c6eb86945558fb78ed6ce76d745
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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