Phenyl isocyanate → 1-(2-Fluoro-4-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl)piperazine-1-carbonyl)phenyl)-3-phenylurea

HRID 139435Notes

Reaction equation

HRID 139435 reaction equation
[NH2:1][c:2]1[c:3]([F:33])[cH:4][c:5]([C:8](=[O:9])[N:10]2[CH2:11][CH2:12][N:13]([CH2:16][c:17]3[cH:18][cH:19][c:20]([C:23]([C:24]([F:25])([F:26])[F:27])([C:28]([F:29])([F:30])[F:31])[OH:32])[cH:21][cH:22]3)[CH2:14][CH2:15]2)[cH:6][cH:7]1.[O:34]=[C:35]=[N:36][c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1>>[NH:1]([c:2]1[c:3]([F:33])[cH:4][c:5]([C:8](=[O:9])[N:10]2[CH2:11][CH2:12][N:13]([CH2:16][c:17]3[cH:18][cH:19][c:20]([C:23]([C:24]([F:25])([F:26])[F:27])([C:28]([F:29])([F:30])[F:31])[OH:32])[cH:21][cH:22]3)[CH2:14][CH2:15]2)[cH:6][cH:7]1)[C:35](=[O:34])[NH:36][c:37]1[cH:38][cH:39][cH:40][cH:41][cH:42]1

Participants

3

Reactant 2

HCID 7672Phenyl isocyanateHCID 86638550(4-Amino-3-fluorophenyl)(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl)piperazin-1-yl)methanone

Product 1

HCID 591758691-(2-Fluoro-4-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzyl)piperazine-1-carbonyl)phenyl)-3-phenylurea

Sources & evidence

ORD record
ord-c8a34701485841c9875932eb8417d672
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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