N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide

C25H19F3N2O4S — CID 46225114

IUPACN-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C25H19F3N2O4S/c1-29-24(31)20-14-30-23-19(10-5-11-21(23)25(26,27)28)22(20)15-6-3-7-16(12-15)34-17-8-4-9-18(13-17)35(2,32)33/h3-14H,1-2H3,(H,29,31)
InChIKeyXRICXMCEEJORLW-UHFFFAOYSA-N
MW500.50 g/mol
LogP5.48
Rot. Bonds5

About N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide

N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 46225114) has the molecular formula C25H19F3N2O4S and a molecular weight of 500.50 g/mol. Its IUPAC name is N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID46225114
Molecular FormulaC25H19F3N2O4S
Molecular Weight500.50 g/mol
Exact Mass500.10
IUPAC NameN-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C25H19F3N2O4S/c1-29-24(31)20-14-30-23-19(10-5-11-21(23)25(26,27)28)22(20)15-6-3-7-16(12-15)34-17-8-4-9-18(13-17)35(2,32)33/h3-14H,1-2H3,(H,29,31)
InChIKeyXRICXMCEEJORLW-UHFFFAOYSA-N
XLogP5.48
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (CID 46225114) is N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is CNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is XRICXMCEEJORLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O4S/c1-29-24(31)20-14-30-23-19(10-5-11-21(23)25(26,27)28)22(20)15-6-3-7-16(12-15)34-17-8-4-9-18(13-17)35(2,32)33/h3-14H,1-2H3,(H,29,31).
What are the key properties of N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 500.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 46225114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).