Hydrochloric Acid → 1-(Cyclopropylmethyl)-3-(4-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl)-1,4-diazepane-1-carbonyl)phenyl)urea

HRID 287729Notes

Reaction equation

HRID 287729 reaction equation
[CH3:42][CH2:43][N:44]([CH2:45][CH3:46])[CH2:47][CH3:48].[CH3:50][N:51]([CH3:52])[CH2:53][CH2:54][CH2:55][N:56]=[C:57]=[N:58][CH2:59][CH3:60].[CH:1]1([CH2:4][NH:5][C:6]([NH:7][c:8]2[cH:9][cH:10][c:11]([C:12](=[O:13])[OH:14])[cH:15][cH:16]2)=[O:17])[CH2:2][CH2:3]1.[Cl:61][CH2:62][Cl:63].[ClH:49].[N:18]1([CH2:25][c:26]2[cH:27][cH:28][c:29]([C:32]([C:33]([F:34])([F:35])[F:36])([C:37]([F:38])([F:39])[F:40])[OH:41])[cH:30][cH:31]2)[CH2:19][CH2:20][NH:21][CH2:22][CH2:23][CH2:24]1>>[CH:1]1([CH2:4][NH:5][C:6]([NH:7][c:8]2[cH:9][cH:10][c:11]([C:12](=[O:14])[N:21]3[CH2:20][CH2:19][N:18]([CH2:25][c:26]4[cH:27][cH:28][c:29]([C:32]([C:33]([F:34])([F:35])[F:36])([C:37]([F:38])([F:39])[F:40])[OH:41])[cH:30][cH:31]4)[CH2:24][CH2:23][CH2:22]3)[cH:15][cH:16]2)=[O:17])[CH2:2][CH2:3]1

Participants

7

Reactant 6

HCID 313Hydrochloric AcidHCID 6344DichloromethaneHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 580558194-(3-(Cyclopropylmethyl)ureido)benzoic acidHCID 866385612-(4-((1,4-Diazepan-1-yl)methyl)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Product 1

HCID 866385621-(Cyclopropylmethyl)-3-(4-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl)-1,4-diazepane-1-carbonyl)phenyl)urea

Sources & evidence

ORD record
ord-dda39e7944ac4e42aa4d69f67fc6642d
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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