1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone

C27H21F4NO — CID 146169360

IUPAC1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone
SMILESCC(=O)c1c(C)nc2cc(F)ccc2c1-c1ccccc1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F4NO/c1-16-25(17(2)33)26(23-14-13-21(28)15-24(23)32-16)22-6-4-3-5-19(22)10-7-18-8-11-20(12-9-18)27(29,30)31/h3-6,8-9,11-15H,7,10H2,1-2H3
InChIKeyNKJVAVUMPRFVGR-UHFFFAOYSA-N
MW451.46 g/mol
LogP7.36
Rot. Bonds5

About 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone

1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone (PubChem CID 146169360) has the molecular formula C27H21F4NO and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone
PubChem CID146169360
Molecular FormulaC27H21F4NO
Molecular Weight451.46 g/mol
Exact Mass451.16
IUPAC Name1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone
SMILESCC(=O)c1c(C)nc2cc(F)ccc2c1-c1ccccc1CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21F4NO/c1-16-25(17(2)33)26(23-14-13-21(28)15-24(23)32-16)22-6-4-3-5-19(22)10-7-18-8-11-20(12-9-18)27(29,30)31/h3-6,8-9,11-15H,7,10H2,1-2H3
InChIKeyNKJVAVUMPRFVGR-UHFFFAOYSA-N
XLogP7.36
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.46
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone with MolForge

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Related Compounds

1-[7-chloro-4-[2-[2-(2,6-dichlorophenyl)ethyl]phenyl]-2-methylquinolin-3-yl]ethanone
CID 146169367
3-[1-[(4-tert-butylphenyl)methyl]-5-methyl-3-(trifluoromethyl)pyrazol-4-yl]-7-fluoroquinoline-2,4-dicarboxamide
CID 118172654
2-[5-fluoro-2-(4-fluorophenyl)phenyl]acetic acid;2-[5-fluoro-2-(4-methoxyphenyl)phenyl]acetic acid;2-[5-fluoro-2-(4-methylphenyl)phenyl]acetic acid;2-[2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 158442146
2-(7-fluoro-4-methylquinazolin-2-yl)ethanol
CID 105458514
1-[4-[2-(2-amino-2-methylpropyl)-4,5-dimethoxyphenyl]-2-methylquinolin-3-yl]ethanone
CID 162401183
1-[6-bromo-5-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-indol-3-yl]ethanone
CID 175567677
1-bromo-2-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 86225102
N-[(4-fluorophenyl)methyl]-2,4-dimethylquinoline-3-carboxamide
CID 9046354
2-methyl-1-(2-phenylethyl)-4-(trifluoromethyl)benzene
CID 91426393
2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate
CID 57166913
1-(2,4-dimethylquinolin-3-yl)-2,2,2-trifluoroethanone
CID 139234339
2-[5-fluoro-2-[4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 11630778

Frequently Asked Questions

What is the IUPAC name of 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone?
The IUPAC name of 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone (CID 146169360) is 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone?
The canonical SMILES for 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone is CC(=O)c1c(C)nc2cc(F)ccc2c1-c1ccccc1CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone?
The InChIKey is NKJVAVUMPRFVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4NO/c1-16-25(17(2)33)26(23-14-13-21(28)15-24(23)32-16)22-6-4-3-5-19(22)10-7-18-8-11-20(12-9-18)27(29,30)31/h3-6,8-9,11-15H,7,10H2,1-2H3.
What are the key properties of 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone?
1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone has a molecular weight of 451.46 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-fluoro-2-methyl-4-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]quinolin-3-yl]ethanone is sourced from PubChem (CID 146169360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).