3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile

C20H12ClF3N2O — CID 134565244

IUPAC3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C20H12ClF3N2O/c21-19-16(5-2-6-17(19)20(22,23)24)18-10-15(27)7-8-26(18)12-14-4-1-3-13(9-14)11-25/h1-10H,12H2
InChIKeyHOLIMSNJHNTPTE-UHFFFAOYSA-N
MW388.78 g/mol
LogP5.11
Rot. Bonds3

About 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile

3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile (PubChem CID 134565244) has the molecular formula C20H12ClF3N2O and a molecular weight of 388.78 g/mol. Its IUPAC name is 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile
PubChem CID134565244
Molecular FormulaC20H12ClF3N2O
Molecular Weight388.78 g/mol
Exact Mass388.06
IUPAC Name3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2ccc(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C20H12ClF3N2O/c21-19-16(5-2-6-17(19)20(22,23)24)18-10-15(27)7-8-26(18)12-14-4-1-3-13(9-14)11-25/h1-10H,12H2
InChIKeyHOLIMSNJHNTPTE-UHFFFAOYSA-N
XLogP5.11
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.78
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile (CID 134565244) is 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile is N#Cc1cccc(Cn2ccc(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1.
What is the InChIKey of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
The InChIKey is HOLIMSNJHNTPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O/c21-19-16(5-2-6-17(19)20(22,23)24)18-10-15(27)7-8-26(18)12-14-4-1-3-13(9-14)11-25/h1-10H,12H2.
What are the key properties of 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile has a molecular weight of 388.78 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 134565244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).