4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile

C25H22F2N2O2 — CID 122642875

IUPAC4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile
SMILESCCC(=O)c1cn(C(C)c2ccc(C#N)cc2)c(C)c(-c2cccc(C(F)F)c2)c1=O
InChIInChI=1S/C25H22F2N2O2/c1-4-22(30)21-14-29(15(2)18-10-8-17(13-28)9-11-18)16(3)23(24(21)31)19-6-5-7-20(12-19)25(26)27/h5-12,14-15,25H,4H2,1-3H3
InChIKeyKKWFAYPYXPIQRF-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.84
Rot. Bonds6

About 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile

4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile (PubChem CID 122642875) has the molecular formula C25H22F2N2O2 and a molecular weight of 420.46 g/mol. Its IUPAC name is 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile
PubChem CID122642875
Molecular FormulaC25H22F2N2O2
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile
SMILESCCC(=O)c1cn(C(C)c2ccc(C#N)cc2)c(C)c(-c2cccc(C(F)F)c2)c1=O
InChIInChI=1S/C25H22F2N2O2/c1-4-22(30)21-14-29(15(2)18-10-8-17(13-28)9-11-18)16(3)23(24(21)31)19-6-5-7-20(12-19)25(26)27/h5-12,14-15,25H,4H2,1-3H3
InChIKeyKKWFAYPYXPIQRF-UHFFFAOYSA-N
XLogP5.84
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile 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

5-[3-(difluoromethyl)phenyl]-6-methyl-N-[(5-methylsulfinylthiophen-2-yl)methyl]-4-oxo-1-propan-2-ylpyridine-3-carboxamide
CID 123569303
5-[3-(difluoromethyl)phenyl]-6-methyl-4-oxo-N-[(6-oxopiperidin-2-yl)methyl]-1-propan-2-ylpyridine-3-carboxamide
CID 127053920
1-[2-[2,5-dimethyl-1-(1-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-6-oxopyridine-3-carbonitrile
CID 139467854
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446
1-[4-(difluoromethyl)-2-methylsulfanylphenyl]propan-1-one
CID 118826726
1-[(4-cyano-2-propylsulfinylphenyl)methyl]-N,6-dimethyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 144577015
3-bromo-5-[3-(difluoromethyl)phenyl]-4-hydroxybenzonitrile
CID 167329011
3-[[1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]propyl-dimethylazanium
CID 144577023
5-chloro-1-[1-(4-cyanophenyl)ethyl]-2-iminopyridine-3-carboxamide
CID 58150024
4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile
CID 115527588
4-[(2S,3R)-3-hydroxy-4-oxo-1-[(1S)-1-phenylethyl]azetidin-2-yl]benzonitrile
CID 54101496
N-[[4-(N-cyano-S-methylsulfonimidoyl)phenyl]methyl]-1-[(4-cyanophenyl)methyl]-6-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 73050887

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile (CID 122642875) is 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile is CCC(=O)c1cn(C(C)c2ccc(C#N)cc2)c(C)c(-c2cccc(C(F)F)c2)c1=O.
What is the InChIKey of 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile?
The InChIKey is KKWFAYPYXPIQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O2/c1-4-22(30)21-14-29(15(2)18-10-8-17(13-28)9-11-18)16(3)23(24(21)31)19-6-5-7-20(12-19)25(26)27/h5-12,14-15,25H,4H2,1-3H3.
What are the key properties of 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile?
4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile has a molecular weight of 420.46 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[3-(difluoromethyl)phenyl]-2-methyl-4-oxo-5-propanoyl-1-pyridinyl]ethyl]benzonitrile is sourced from PubChem (CID 122642875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).