3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

C17H12F4N2O3S — CID 122504987

IUPAC3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCS(=O)(=O)c1ccc(F)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12F4N2O3S/c1-27(25,26)15-5-3-12(18)6-10(15)8-23-9-22-14-4-2-11(17(19,20)21)7-13(14)16(23)24/h2-7,9H,8H2,1H3
InChIKeyFOGPDAJKUBEANG-UHFFFAOYSA-N
MW400.35 g/mol
LogP3.01
Rot. Bonds3

About 3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one

3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122504987) has the molecular formula C17H12F4N2O3S and a molecular weight of 400.35 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122504987
Molecular FormulaC17H12F4N2O3S
Molecular Weight400.35 g/mol
Exact Mass400.05
IUPAC Name3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one
SMILESCS(=O)(=O)c1ccc(F)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12F4N2O3S/c1-27(25,26)15-5-3-12(18)6-10(15)8-23-9-22-14-4-2-11(17(19,20)21)7-13(14)16(23)24/h2-7,9H,8H2,1H3
InChIKeyFOGPDAJKUBEANG-UHFFFAOYSA-N
XLogP3.01
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one (CID 122504987) is 3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is CS(=O)(=O)c1ccc(F)cc1Cn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is FOGPDAJKUBEANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O3S/c1-27(25,26)15-5-3-12(18)6-10(15)8-23-9-22-14-4-2-11(17(19,20)21)7-13(14)16(23)24/h2-7,9H,8H2,1H3.
What are the key properties of 3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one?
3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 400.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122504987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).