Hydrochloric Acid → 1,1,1,3,3,3-hexafluoro-2-(4-(2-(tetrahydro-2H-pyran-4-ylmethyl)-4-(2-thiophenylsulfonyl)-1-piperazinyl)phenyl)-2-propanol

HRID 1126585Notes

Reaction equation

HRID 1126585 reaction equation
[Br:23][c:24]1[cH:25][cH:26][c:27]([C:30]([C:31]([F:32])([F:33])[F:34])([C:35]([F:36])([F:37])[F:38])[OH:39])[cH:28][cH:29]1.[CH3:136][c:137]1[cH:138][cH:139][cH:140][cH:141][cH:142]1.[CH3:40][C:41]([CH3:42])([O-:43])[CH3:44].[CH:46]1([P:47]([CH:48]2[CH2:49][CH2:50][CH2:51][CH2:52][CH2:53]2)[c:54]2[cH:55][cH:56][cH:57][cH:58][c:59]2-[c:60]2[c:61]([O:62][CH:63]([CH3:64])[CH3:65])[cH:66][cH:67][cH:68][c:69]2[O:70][CH:71]([CH3:72])[CH3:73])[CH2:74][CH2:75][CH2:76][CH2:77][CH2:78]1.[ClH:1].[Na+:45].[O:100]=[C:101]([CH:102]=[CH:103][c:104]1[cH:105][cH:106][cH:107][cH:108][cH:109]1)[CH:110]=[CH:111][c:112]1[cH:113][cH:114][cH:115][cH:116][cH:117]1.[O:118]=[C:119]([CH:120]=[CH:121][c:122]1[cH:123][cH:124][cH:125][cH:126][cH:127]1)[CH:128]=[CH:129][c:130]1[cH:131][cH:132][cH:133][cH:134][cH:135]1.[O:2]1[CH2:3][CH2:4][CH:5]([CH2:8][CH:9]2[CH2:10][N:11]([S:15](=[O:16])(=[O:17])[c:18]3[s:19][cH:20][cH:21][cH:22]3)[CH2:12][CH2:13][NH:14]2)[CH2:6][CH2:7]1.[O:82]=[C:83]([CH:84]=[CH:85][c:86]1[cH:87][cH:88][cH:89][cH:90][cH:91]1)[CH:92]=[CH:93][c:94]1[cH:95][cH:96][cH:97][cH:98][cH:99]1.[OH2:79].[Pd:80].[Pd:81]>>[O:2]1[CH2:3][CH2:4][CH:5]([CH2:8][CH:9]2[CH2:10][N:11]([S:15](=[O:16])(=[O:17])[c:18]3[s:19][cH:20][cH:21][cH:22]3)[CH2:12][CH2:13][N:14]2[c:24]2[cH:25][cH:26][c:27]([C:30]([C:31]([F:32])([F:33])[F:34])([C:35]([F:36])([F:37])[F:38])[OH:39])[cH:28][cH:29]2)[CH2:6][CH2:7]1

Participants

11

Reactant 10

HCID 313Hydrochloric AcidHCID 923Sodium ionHCID 962WaterHCID 1140TolueneHCID 23938Palladium2×HCID 95417Dibenzylidene acetone3×HCID 45749132-Methylpropan-2-olateHCID 162179852-Dicyclohexylphosphino-2',6'-diisopropoxybiphenylHCID 232335702-(4-Bromophenyl)-1,1,1,3,3,3-hexafluoropropan-2-olHCID 665825923-(Oxan-4-ylmethyl)-1-thiophen-2-ylsulfonylpiperazine

Product 1

HCID 866703141,1,1,3,3,3-hexafluoro-2-(4-(2-(tetrahydro-2H-pyran-4-ylmethyl)-4-(2-thiophenylsulfonyl)-1-piperazinyl)phenyl)-2-propanol

Sources & evidence

ORD record
ord-b898b7ec1300441aae7d2ea6022c6134
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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