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

C24H17F3N2O4S — CID 46191160

IUPAC4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H17F3N2O4S/c1-34(31,32)17-8-3-7-16(12-17)33-15-6-2-5-14(11-15)21-18-9-4-10-20(24(25,26)27)22(18)29-13-19(21)23(28)30/h2-13H,1H3,(H2,28,30)
InChIKeyDRRBJCNZGQGKSK-UHFFFAOYSA-N
MW486.47 g/mol
LogP5.22
Rot. Bonds5

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

4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 46191160) has the molecular formula C24H17F3N2O4S and a molecular weight of 486.47 g/mol. Its IUPAC name is 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID46191160
Molecular FormulaC24H17F3N2O4S
Molecular Weight486.47 g/mol
Exact Mass486.09
IUPAC Name4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide
SMILESCS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C24H17F3N2O4S/c1-34(31,32)17-8-3-7-16(12-17)33-15-6-2-5-14(11-15)21-18-9-4-10-20(24(25,26)27)22(18)29-13-19(21)23(28)30/h2-13H,1H3,(H2,28,30)
InChIKeyDRRBJCNZGQGKSK-UHFFFAOYSA-N
XLogP5.22
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide (CID 46191160) is 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is DRRBJCNZGQGKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4S/c1-34(31,32)17-8-3-7-16(12-17)33-15-6-2-5-14(11-15)21-18-9-4-10-20(24(25,26)27)22(18)29-13-19(21)23(28)30/h2-13H,1H3,(H2,28,30).
What are the key properties of 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide?
4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 486.47 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 46191160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).