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

C23H17F3N2O2S — CID 25262704

IUPAC2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline
SMILESCc1nc(-c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C23H17F3N2O2S/c1-14-27-21(19-10-5-11-20(22(19)28-14)23(24,25)26)17-8-3-6-15(12-17)16-7-4-9-18(13-16)31(2,29)30/h3-13H,1-2H3
InChIKeyZTPWQMZNAXMMTK-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.69
Rot. Bonds3

About 2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline

2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline (PubChem CID 25262704) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline
PubChem CID25262704
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC Name2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline
SMILESCc1nc(-c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)c2cccc(C(F)(F)F)c2n1
InChIInChI=1S/C23H17F3N2O2S/c1-14-27-21(19-10-5-11-20(22(19)28-14)23(24,25)26)17-8-3-6-15(12-17)16-7-4-9-18(13-16)31(2,29)30/h3-13H,1-2H3
InChIKeyZTPWQMZNAXMMTK-UHFFFAOYSA-N
XLogP5.69
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline?
The IUPAC name of 2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline (CID 25262704) is 2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline.
What is the SMILES notation for 2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline?
The canonical SMILES for 2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline is Cc1nc(-c2cccc(-c3cccc(S(C)(=O)=O)c3)c2)c2cccc(C(F)(F)F)c2n1.
What is the InChIKey of 2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline?
The InChIKey is ZTPWQMZNAXMMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-14-27-21(19-10-5-11-20(22(19)28-14)23(24,25)26)17-8-3-6-15(12-17)16-7-4-9-18(13-16)31(2,29)30/h3-13H,1-2H3.
What are the key properties of 2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline?
2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline has a molecular weight of 442.46 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(3-methylsulfonylphenyl)phenyl]-8-(trifluoromethyl)quinazoline is sourced from PubChem (CID 25262704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).