4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile

C25H15F3N4O — CID 127048030

IUPAC4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile
SMILESCn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(C#N)cc4)ccc3ncc21
InChIInChI=1S/C25H15F3N4O/c1-31-22-14-30-21-10-9-17(16-7-5-15(13-29)6-8-16)11-20(21)23(22)32(24(31)33)19-4-2-3-18(12-19)25(26,27)28/h2-12,14H,1H3
InChIKeyGKSFNNRWMZNZAQ-UHFFFAOYSA-N
MW444.42 g/mol
LogP5.43
Rot. Bonds2

About 4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile

4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile (PubChem CID 127048030) has the molecular formula C25H15F3N4O and a molecular weight of 444.42 g/mol. Its IUPAC name is 4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile
PubChem CID127048030
Molecular FormulaC25H15F3N4O
Molecular Weight444.42 g/mol
Exact Mass444.12
IUPAC Name4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile
SMILESCn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(C#N)cc4)ccc3ncc21
InChIInChI=1S/C25H15F3N4O/c1-31-22-14-30-21-10-9-17(16-7-5-15(13-29)6-8-16)11-20(21)23(22)32(24(31)33)19-4-2-3-18(12-19)25(26,27)28/h2-12,14H,1H3
InChIKeyGKSFNNRWMZNZAQ-UHFFFAOYSA-N
XLogP5.43
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile (CID 127048030) is 4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile is Cn1c(=O)n(-c2cccc(C(F)(F)F)c2)c2c3cc(-c4ccc(C#N)cc4)ccc3ncc21.
What is the InChIKey of 4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile?
The InChIKey is GKSFNNRWMZNZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N4O/c1-31-22-14-30-21-10-9-17(16-7-5-15(13-29)6-8-16)11-20(21)23(22)32(24(31)33)19-4-2-3-18(12-19)25(26,27)28/h2-12,14H,1H3.
What are the key properties of 4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile?
4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile has a molecular weight of 444.42 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 127048030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).