3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

C25H18F3N3O3S — CID 127046447

IUPAC3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3ncc21
InChIInChI=1S/C25H18F3N3O3S/c1-30-22-14-29-21-11-8-16(15-6-9-19(10-7-15)35(2,33)34)12-20(21)23(22)31(24(30)32)18-5-3-4-17(13-18)25(26,27)28/h3-14H,1-2H3
InChIKeyKMOBVJCMBGVTED-UHFFFAOYSA-N
MW497.50 g/mol
LogP4.97
Rot. Bonds3

About 3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 127046447) has the molecular formula C25H18F3N3O3S and a molecular weight of 497.50 g/mol. Its IUPAC name is 3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
PubChem CID127046447
Molecular FormulaC25H18F3N3O3S
Molecular Weight497.50 g/mol
Exact Mass497.10
IUPAC Name3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESCn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3ncc21
InChIInChI=1S/C25H18F3N3O3S/c1-30-22-14-29-21-11-8-16(15-6-9-19(10-7-15)35(2,33)34)12-20(21)23(22)31(24(30)32)18-5-3-4-17(13-18)25(26,27)28/h3-14H,1-2H3
InChIKeyKMOBVJCMBGVTED-UHFFFAOYSA-N
XLogP4.97
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (CID 127046447) is 3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(S(C)(=O)=O)cc4)ccc3ncc21.
What is the InChIKey of 3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is KMOBVJCMBGVTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O3S/c1-30-22-14-29-21-11-8-16(15-6-9-19(10-7-15)35(2,33)34)12-20(21)23(22)31(24(30)32)18-5-3-4-17(13-18)25(26,27)28/h3-14H,1-2H3.
What are the key properties of 3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 497.50 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 127046447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).