HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

2-({[3-(4-Chlorophenyl)-4-(2-fluorobenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}amino)-2-[2-(trifluoromethyl)phenyl]ethyl carbamate

HCID 59536738
New noteNew reactionRequest quotes
Print preview

Completing data — refresh the page later to see the latest

Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
NC(=O)OCC(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(Cc2ccccc2F)c1=O)c1ccccc1C(F)(F)F
InChIKey
JAENCUUSCBXRGE-UHFFFAOYSA-N
Molecular formula
C27H22ClF4N5O4
Average molar mass
591.9 g/mol

Names & identifiers

Preferred name
2-({[3-(4-Chlorophenyl)-4-(2-fluorobenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}amino)-2-[2-(trifluoromethyl)phenyl]ethyl carbamate
IUPAC
[2-[[2-[3-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-5-oxo-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl] carbamate

Names & synonyms

2-({[3-(4-Chlorophenyl)-4-(2-fluorobenzyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetyl}amino)-2-[2-(trifluoromethyl)phenyl]ethyl carbamateSCHEMBL34477672-({[3-(4-Chlorophenyl)-4-(2-fluorobenzyl)-5-oxo-4,5-dihydro-1 H-1,2,4-triazol-1-yl]acetyl}amino)-2-[2-(trifluoromethyl)phenyl]ethyl carbamate

Database identifiers

PubChem CID
59536738

Properties

Computed structural propertiesFilling in

XLogP
4.5
Topological polar surface area
117 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
9
Rotatable bonds
10
Heavy atoms
41
Formal charge
0
Complexity
978

Related reactions

3 records
New reaction record
HRID 182573 reaction equation
HRID 182573As productTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 220712 reaction equation
HRID 220712As productuspto-grants-2012_06
HRID 2402849 reaction equation
HRID 2402849As productuspto-grants-2014_08

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes