2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone

C22H14F6N2O2 — CID 161091700

IUPAC2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C(F)(F)F)c1.N#Cc1ccc(-c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C13H7F3N2O.C9H7F3O/c14-13(15,16)10-3-1-2-8(6-10)11-5-4-9(7-17)12(19)18-11;1-6(13)7-3-2-4-8(5-7)9(10,11)12/h1-6H,(H,18,19);2-5H,1H3
InChIKeyUHGLXNLNMDQESH-UHFFFAOYSA-N
MW452.35 g/mol
LogP5.84
Rot. Bonds2

About 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone

2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 161091700) has the molecular formula C22H14F6N2O2 and a molecular weight of 452.35 g/mol. Its IUPAC name is 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID161091700
Molecular FormulaC22H14F6N2O2
Molecular Weight452.35 g/mol
Exact Mass452.10
IUPAC Name2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cccc(C(F)(F)F)c1.N#Cc1ccc(-c2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C13H7F3N2O.C9H7F3O/c14-13(15,16)10-3-1-2-8(6-10)11-5-4-9(7-17)12(19)18-11;1-6(13)7-3-2-4-8(5-7)9(10,11)12/h1-6H,(H,18,19);2-5H,1H3
InChIKeyUHGLXNLNMDQESH-UHFFFAOYSA-N
XLogP5.84
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
6-(5-methylthiophen-2-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 19656861
2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone
CID 159329806
2-oxo-6-thiophen-2-yl-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 19656842
2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-quinoline-3-carboxylic acid
CID 91900847
2-oxo-4-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 1488766
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
1-[3-(1,1,2-trifluoroethyl)phenyl]ethanone
CID 70664342
3-[3-(trifluoromethyl)phenyl]benzoate
CID 7021706
N-(3-cyano-4-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2769205
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]benzamide
CID 166329824
2-methyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 94301681

Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone (CID 161091700) is 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cccc(C(F)(F)F)c1.N#Cc1ccc(-c2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is UHGLXNLNMDQESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O.C9H7F3O/c14-13(15,16)10-3-1-2-8(6-10)11-5-4-9(7-17)12(19)18-11;1-6(13)7-3-2-4-8(5-7)9(10,11)12/h1-6H,(H,18,19);2-5H,1H3.
What are the key properties of 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone?
2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 452.35 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile;1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 161091700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).