3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

C24H18F3NO2S — CID 46887744

IUPAC3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C24H18F3NO2S/c1-15-14-28-23-20(10-5-11-21(23)24(25,26)27)22(15)18-8-3-6-16(12-18)17-7-4-9-19(13-17)31(2,29)30/h3-14H,1-2H3
InChIKeyNVDRYPHMVKODMP-UHFFFAOYSA-N
MW441.47 g/mol
LogP6.30
Rot. Bonds3

About 3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline

3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (PubChem CID 46887744) has the molecular formula C24H18F3NO2S and a molecular weight of 441.47 g/mol. Its IUPAC name is 3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
PubChem CID46887744
Molecular FormulaC24H18F3NO2S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline
SMILESCc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C24H18F3NO2S/c1-15-14-28-23-20(10-5-11-21(23)24(25,26)27)22(15)18-8-3-6-16(12-18)17-7-4-9-19(13-17)31(2,29)30/h3-14H,1-2H3
InChIKeyNVDRYPHMVKODMP-UHFFFAOYSA-N
XLogP6.30
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.47
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline (CID 46887744) is 3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(-c2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of 3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
The InChIKey is NVDRYPHMVKODMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3NO2S/c1-15-14-28-23-20(10-5-11-21(23)24(25,26)27)22(15)18-8-3-6-16(12-18)17-7-4-9-19(13-17)31(2,29)30/h3-14H,1-2H3.
What are the key properties of 3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline?
3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline has a molecular weight of 441.47 g/mol, XLogP of 6.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 46887744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).