4-(4-bromophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
Basic information
- CAS
496786-77-7- Standard SMILES
CC1=C(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(c2ccc(Br)cc2)C2=C(CCCC2=O)N1- InChIKey
WJROOLPAWRQLHE-UHFFFAOYSA-N- Molecular formula
- C24H19BrClF3N2O2
- Average molar mass
- 539.8 g/mol
- Monoisotopic mass
- 538.02705
Names & identifiers
- Preferred name
- 4-(4-bromophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
- IUPAC
- 4-(4-bromophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
- English name
- 4-(4-bromophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
- Molecular formula
- C24H19BrClF3N2O2
- Molecular weight
- 539.77
Names & synonyms
4-(4-bromophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamideAN-919/40668910AKOS0244126344-(4-bromophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide3-Quinolinecarboxamide, 4-(4-bromophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-
Database identifiers
- CAS
496786-77-7- PubChem CID
- 3580263
- EC Number
- 132-997-4
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 864
Physicochemical properties
- Boiling point
- 638.4 · 638.4±55.0 °C(Predicted)
- Density
- 1.57 · 1.57±0.1 g/cm3(Predicted)
- pka
- 12.43 · 12.43±0.70(Predicted)
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Compound notes
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