Hydrochloric Acid → N-((1RS,2SR)-2-(4-fluorophenyl)-2-hydroxy-1-((4-methyl-3-((1,1,2,2-tetrafluoroethyl)oxy)phenyl)methyl)ethyl)-6,7-dihydro-5H-benzo[a]cycloheptene-1-carboxamide

HRID 191979Notes

Reaction equation

HRID 191979 reaction equation
[CH2:42]([N:43]=[C:44]=[N:45][CH2:46][CH2:47][CH2:48][N:49]([CH3:50])[CH3:51])[CH3:52].[CH3:63][C:64]#[N:65].[ClH:41].[NH2:1][CH:2]([CH:3]([OH:4])[c:5]1[cH:6][cH:7][c:8]([F:11])[cH:9][cH:10]1)[CH2:12][c:13]1[cH:14][c:15]([O:20][C:21]([CH:22]([F:23])[F:24])([F:25])[F:26])[c:16]([CH3:19])[cH:17][cH:18]1.[OH2:66].[OH:53][n:54]1[c:55]2[cH:56][cH:57][cH:58][cH:59][c:60]2[n:61][n:62]1.[c:27]1([C:38](=[O:39])[OH:40])[cH:28][cH:29][cH:30][c:31]2[c:32]1[CH:33]=[CH:34][CH2:35][CH2:36][CH2:37]2>>[NH:1]([CH:2]([CH:3]([OH:4])[c:5]1[cH:6][cH:7][c:8]([F:11])[cH:9][cH:10]1)[CH2:12][c:13]1[cH:14][c:15]([O:20][C:21]([CH:22]([F:23])[F:24])([F:25])[F:26])[c:16]([CH3:19])[cH:17][cH:18]1)[C:38]([c:27]1[cH:28][cH:29][cH:30][c:31]2[c:32]1[CH:33]=[CH:34][CH2:35][CH2:36][CH2:37]2)=[O:39]

Participants

8

Reactant 7

HCID 313Hydrochloric AcidHCID 962WaterHCID 6342AcetonitrileHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 22261958(1RS,2SR)-2-amino-1-(4-fluorophenyl)-3-(4-methyl-3-((1,1,2,2-tetrafluoroethyl)oxy)phenyl)-1-propanolHCID 222620106,7-dihydro-5H-benzo[a]cycloheptene-1-carboxylic acid

Product 1

HCID 22261554N-((1RS,2SR)-2-(4-fluorophenyl)-2-hydroxy-1-((4-methyl-3-((1,1,2,2-tetrafluoroethyl)oxy)phenyl)methyl)ethyl)-6,7-dihydro-5H-benzo[a]cycloheptene-1-carboxamide

Sources & evidence

ORD record
ord-e312faca903b4ebc95cdcd7e7bde9779
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Reaction notes

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