Hydrochloric Acid → 1,1,1-Trifluoro-2-[4-[2-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

HRID 1134277Notes

Reaction equation

HRID 1134277 reaction equation
[C:51](=[O:52])([O-:53])[O-:54].[CH2:35]([c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1)[O:42][CH:43]1[CH:44]2[CH2:45][O:46][CH2:47][CH:48]([CH2:49]1)[NH:50]2.[CH3:1][S:2]([O:3][CH2:6][CH:7]1[N:8]([c:21]2[cH:22][cH:23][c:24]([C:27]([C:28]([F:29])([F:30])[F:31])([CH3:32])[OH:33])[cH:25][cH:26]2)[CH2:9][CH2:10][N:11]([S:13](=[O:14])(=[O:15])[c:16]2[s:17][cH:18][cH:19][cH:20]2)[CH2:12]1)(=[O:4])=[O:5].[CH3:57][C:58]#[N:59].[CH3:60][CH2:61][O:62][C:63]([CH3:64])=[O:65].[ClH:34].[K+:55].[K+:56]>>[CH2:6]([CH:7]1[N:8]([c:21]2[cH:22][cH:23][c:24]([C:27]([C:28]([F:29])([F:30])[F:31])([CH3:32])[OH:33])[cH:25][cH:26]2)[CH2:9][CH2:10][N:11]([S:13](=[O:14])(=[O:15])[c:16]2[s:17][cH:18][cH:19][cH:20]2)[CH2:12]1)[N:50]1[CH:44]2[CH:43]([O:42][CH2:35][c:36]3[cH:37][cH:38][cH:39][cH:40][cH:41]3)[CH2:49][CH:48]1[CH2:47][O:46][CH2:45]2

Participants

8

Reactant 7

HCID 313Hydrochloric AcidHCID 813Potassium Cation2×HCID 6342AcetonitrileHCID 8857Ethyl AcetateHCID 19660Carbonate IonHCID 66582488HCID 66582488, compoundHCID 86670324(4-(2-Thiophenylsulfonyl)-1-(4-(2,2,2-trifluoro-1-hydroxy-1-methylethyl)phenyl)-2-piperazinyl)methyl methanesulfonate

Product 1

HCID 771484741,1,1-Trifluoro-2-[4-[2-[(6-phenylmethoxy-3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-yl]phenyl]propan-2-ol

Sources & evidence

ORD record
ord-abf148bd224c444d8fc2ebcb35a67875
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

Loading…