5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one

C24H17F4NO2S — CID 155569270

IUPAC5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(S(=O)C(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O
InChIInChI=1S/C24H17F4NO2S/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)32(31)24(26,27)28/h2-12H,13H2,1H3,(H,29,30)
InChIKeyLFFMUDXOIJMDSF-UHFFFAOYSA-N
MW459.46 g/mol
LogP5.86
Rot. Bonds4

About 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one

5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one (PubChem CID 155569270) has the molecular formula C24H17F4NO2S and a molecular weight of 459.46 g/mol. Its IUPAC name is 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
PubChem CID155569270
Molecular FormulaC24H17F4NO2S
Molecular Weight459.46 g/mol
Exact Mass459.09
IUPAC Name5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
SMILESCc1c(-c2ccc(Cc3ccc(S(=O)C(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O
InChIInChI=1S/C24H17F4NO2S/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)32(31)24(26,27)28/h2-12H,13H2,1H3,(H,29,30)
InChIKeyLFFMUDXOIJMDSF-UHFFFAOYSA-N
XLogP5.86
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.46
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Acridone-Based Inhibitor, 4e
CID 16748267
2-[4-[(4-fluorophenyl)methyl]phenyl]-3-methyl-1H-quinolin-4-one
CID 56965335
3-(5,7-Difluoro-4-oxo-1,4-dihydroquinolin-2-yl)-4-(methylsulfonyl)benzonitrile
CID 167993670
2-[4-(2-fluorophenyl)phenyl]-3-methyl-1H-quinolin-4-one
CID 67616412
2-[4-(2,4-difluorophenyl)phenyl]-3-methyl-1H-quinolin-4-one
CID 67616677
2-{2-[4-(Methylthio)phenyl]vinyl}-4-quinolinol
CID 5740564
1-benzyl-3-[(2,5-dimethylphenyl)sulfonyl]-6,7-difluoroquinolin-4(1H)-one
CID 16009707
CID 137647859
CID 137647859
7-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 155514600
5-fluoro-3-methyl-2-[4-[[4-(pentafluoro-lambda6-sulfanyl)phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 155530599
6-Fluoro-2-[(phenylsulfanyl)methyl]-1,4-dihydroquinolin-4-one
CID 16030454
5-fluoro-3-methyl-2-[4-[[4-[N-methyl-S-(trifluoromethyl)sulfonimidoyl]phenyl]methyl]phenyl]-1H-quinolin-4-one
CID 155514042

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The IUPAC name of 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one (CID 155569270) is 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one.
What is the SMILES notation for 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The canonical SMILES for 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one is Cc1c(-c2ccc(Cc3ccc(S(=O)C(F)(F)F)cc3)cc2)[nH]c2cccc(F)c2c1=O.
What is the InChIKey of 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
The InChIKey is LFFMUDXOIJMDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4NO2S/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)32(31)24(26,27)28/h2-12H,13H2,1H3,(H,29,30).
What are the key properties of 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one?
5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one has a molecular weight of 459.46 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-2-[4-[[4-(trifluoromethylsulfinyl)phenyl]methyl]phenyl]-1H-quinolin-4-one is sourced from PubChem (CID 155569270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).