Hydrogen Bromide → N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoro-methyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-(trifluoromethyl)benzamide

HRID 677214Notes

Reaction equation

HRID 677214 reaction equation
[BrH:1].[C:68]([O:69][CH3:70])([CH3:71])([CH3:72])[CH3:73].[CH3:15][N:16]([CH3:17])[CH2:18][CH2:19][CH2:20][N:21]=[C:22]=[N:23][CH2:24][CH3:25].[CH3:7][CH2:8][N:9]([CH2:10][CH3:11])[CH2:12][CH3:13].[Cl:37][c:38]1[cH:39][c:40]([C:46]2([C:64]([F:65])([F:66])[F:67])[CH2:47][N:48]=[C:49]([c:51]3[cH:52][c:53]([C:60]([F:61])([F:62])[F:63])[c:54]([C:55](=[O:56])[OH:57])[cH:58][cH:59]3)[CH2:50]2)[cH:41][c:42]([Cl:45])[c:43]1[Cl:44].[ClH:14].[OH2:26].[OH:27][n:28]1[c:29]2[cH:30][cH:31][cH:32][cH:33][c:34]2[n:35][n:36]1.[S:2]1[CH2:3][CH:4]([NH2:6])[CH2:5]1>>[S:2]1[CH2:3][CH:4]([NH:6][C:55]([c:54]2[c:53]([C:60]([F:61])([F:62])[F:63])[cH:52][c:51]([C:49]3=[N:48][CH2:47][C:46]([c:40]4[cH:39][c:38]([Cl:37])[c:43]([Cl:44])[c:42]([Cl:45])[cH:41]4)([C:64]([F:65])([F:66])[F:67])[CH2:50]3)[cH:59][cH:58]2)=[O:56])[CH2:5]1

Participants

10

Reactant 9

HCID 260Hydrogen BromideHCID 313Hydrochloric AcidHCID 962WaterHCID 8471TriethylamineHCID 15413tert-Butyl methyl etherHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 14594132Thietan-3-amineHCID 582709924-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-(trifluoromethyl)benzoic acid

Product 1

HCID 58271002N-(thietan-3-yl)-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoro-methyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-(trifluoromethyl)benzamide

Sources & evidence

ORD record
ord-d1b33fcd8be94c7abcb14583095cc0fa
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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