4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide

C24H16F4N2O4S — CID 46225195

IUPAC4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cc(F)cc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H16F4N2O4S/c1-35(32,33)17-10-14(25)9-16(11-17)34-15-5-2-4-13(8-15)21-18-6-3-7-20(24(26,27)28)22(18)30-12-19(21)23(29)31/h2-12H,1H3,(H2,29,31)
InChIKeyBHOVYPMEYZFYON-UHFFFAOYSA-N
MW504.46 g/mol
LogP5.35
Rot. Bonds5

About 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide

4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 46225195) has the molecular formula C24H16F4N2O4S and a molecular weight of 504.46 g/mol. Its IUPAC name is 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID46225195
Molecular FormulaC24H16F4N2O4S
Molecular Weight504.46 g/mol
Exact Mass504.08
IUPAC Name4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cc(F)cc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H16F4N2O4S/c1-35(32,33)17-10-14(25)9-16(11-17)34-15-5-2-4-13(8-15)21-18-6-3-7-20(24(26,27)28)22(18)30-12-19(21)23(29)31/h2-12H,1H3,(H2,29,31)
InChIKeyBHOVYPMEYZFYON-UHFFFAOYSA-N
XLogP5.35
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (CID 46225195) is 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is CS(=O)(=O)c1cc(F)cc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is BHOVYPMEYZFYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F4N2O4S/c1-35(32,33)17-10-14(25)9-16(11-17)34-15-5-2-4-13(8-15)21-18-6-3-7-20(24(26,27)28)22(18)30-12-19(21)23(29)31/h2-12H,1H3,(H2,29,31).
What are the key properties of 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 504.46 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 46225195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).