Basic information
- CAS
428829-43-0- Standard SMILES
CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1- InChIKey
MKIUENZBSRHMMC-UHFFFAOYSA-N- Molecular formula
- C26H24F4N2O2
- Average molar mass
- 472.5 g/mol
- Monoisotopic mass
- 472.17739066
Names & identifiers
- Preferred name
- N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
- IUPAC
- N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
- English name
- N-(4-Fluorophenyl)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamide
- Molecular formula
- C26H24F4N2O2
- Molecular weight
- 472.48
Names & synonyms
N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarboxamideAKOS001659373AKOS0219967553-Quinolinecarboxamide, N-(4-fluorophenyl)-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-
Database identifiers
- CAS
428829-43-0- PubChem CID
- 2900577
- EC Number
- 139-311-2
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 58.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 897
Physicochemical properties
- Boiling point
- 595.785 · 595.785±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.328 · 1.328±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.883 · 12.883±0.70(predicted)
Chemistry & industry
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
SIGMA ALDRICH IRELAND LTD[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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