4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline

C25H18F5NO2S — CID 141203970

IUPAC4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCCS(=O)(=O)c1cc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F
InChIInChI=1S/C25H18F5NO2S/c1-3-34(32,33)22-11-18(20(26)12-21(22)27)15-6-4-7-16(10-15)23-14(2)13-31-24-17(23)8-5-9-19(24)25(28,29)30/h4-13H,3H2,1-2H3
InChIKeyASBFEIQNDYSENZ-UHFFFAOYSA-N
MW491.48 g/mol
LogP6.97
Rot. Bonds4

About 4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline

4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline (PubChem CID 141203970) has the molecular formula C25H18F5NO2S and a molecular weight of 491.48 g/mol. Its IUPAC name is 4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
PubChem CID141203970
Molecular FormulaC25H18F5NO2S
Molecular Weight491.48 g/mol
Exact Mass491.10
IUPAC Name4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
SMILESCCS(=O)(=O)c1cc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F
InChIInChI=1S/C25H18F5NO2S/c1-3-34(32,33)22-11-18(20(26)12-21(22)27)15-6-4-7-16(10-15)23-14(2)13-31-24-17(23)8-5-9-19(24)25(28,29)30/h4-13H,3H2,1-2H3
InChIKeyASBFEIQNDYSENZ-UHFFFAOYSA-N
XLogP6.97
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(2,5-difluoro-4-methylsulfonylphenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 68876653
4-[3-(3-ethylsulfonylphenoxy)phenyl]-3-methyl-8-(trifluoromethyl)quinoline
CID 25102117
3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]benzenesulfonamide
CID 68879538
3-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 25100150
1-[3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]sulfonylhexan-3-ol
CID 68877643
2-fluoro-6-[[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]benzoic acid
CID 68979150
3-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-3-yl]-8-(trifluoromethyl)quinoline
CID 68879022
3-methyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-8-(trifluoromethyl)quinoline
CID 68936837
N-[(5-methylfuran-2-yl)methyl]-3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]aniline
CID 66913981
N-(2-methoxy-2-methylpropyl)-N-methyl-3-[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]benzenesulfonamide
CID 68878103
4-[3-(4-fluoro-3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
CID 46887891
[3-[3-methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl] 3-(dimethylsulfamoyl)benzoate
CID 56597860

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The IUPAC name of 4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline (CID 141203970) is 4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline is CCS(=O)(=O)c1cc(-c2cccc(-c3c(C)cnc4c(C(F)(F)F)cccc34)c2)c(F)cc1F.
What is the InChIKey of 4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
The InChIKey is ASBFEIQNDYSENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F5NO2S/c1-3-34(32,33)22-11-18(20(26)12-21(22)27)15-6-4-7-16(10-15)23-14(2)13-31-24-17(23)8-5-9-19(24)25(28,29)30/h4-13H,3H2,1-2H3.
What are the key properties of 4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline?
4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline has a molecular weight of 491.48 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-ethylsulfonyl-2,4-difluorophenyl)phenyl]-3-methyl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 141203970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).