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

HRID 172301Notes

Reaction equation

HRID 172301 reaction equation
[CH2:47]([N:48]=[C:49]=[N:50][CH2:51][CH2:52][CH2:53][N:54]([CH3:55])[CH3:56])[CH3:57].[CH3:68][C:69]#[N:70].[ClH:46].[NH2:1][CH:2]([CH:3]([OH:4])[c:5]1[cH:6][cH:7][c:8]([O:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:9][cH:10]1)[CH2:18][c:19]1[cH:20][c:21]([O:25][C:26]([CH:27]([F:28])[F:29])([F:30])[F:31])[cH:22][cH:23][cH:24]1.[OH2:71].[OH:58][n:59]1[c:60]2[cH:61][cH:62][cH:63][cH:64][c:65]2[n:66][n:67]1.[c:32]1([C:43](=[O:44])[OH:45])[cH:33][cH:34][cH:35][c:36]2[c:37]1[CH:38]=[CH:39][CH2:40][CH2:41][CH2:42]2>>[NH:1]([CH:2]([CH:3]([OH:4])[c:5]1[cH:6][cH:7][c:8]([O:11][c:12]2[cH:13][cH:14][cH:15][cH:16][cH:17]2)[cH:9][cH:10]1)[CH2:18][c:19]1[cH:20][c:21]([O:25][C:26]([CH:27]([F:28])[F:29])([F:30])[F:31])[cH:22][cH:23][cH:24]1)[C:43]([c:32]1[cH:33][cH:34][cH:35][c:36]2[c:37]1[CH:38]=[CH:39][CH2:40][CH2:41][CH2:42]2)=[O:44]

Participants

8

Reactant 7

HCID 313Hydrochloric AcidHCID 962WaterHCID 6342AcetonitrileHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 22261513(1RS,2SR)-2-amino-1-(4-(phenyloxy)phenyl)-3-(3-((1,1,2,2-tetrafluoroethyl)oxy)phenyl)-1-propanolHCID 222620106,7-dihydro-5H-benzo[a]cycloheptene-1-carboxylic acid

Product 1

HCID 9873601N-((1RS,2SR)-2-hydroxy-2-(4-(phenyloxy)phenyl)-1-((3-((1,1,2,2-tetrafluoroethyl)oxy)phenyl)methyl)ethyl)-6,7-dihydro-5H-benzo[a]cycloheptene-1-carboxamide

Sources & evidence

ORD record
ord-dbea37f036824b1f98d5409b64ebd23b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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