4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C20H12F4N2O — CID 168587395

IUPAC4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H12F4N2O/c1-11-8-15(16(10-25)19(27)26-11)13-4-2-12(3-5-13)14-6-7-18(21)17(9-14)20(22,23)24/h2-9H,1H3,(H,26,27)
InChIKeyDSHKATISLAGEFR-UHFFFAOYSA-N
MW372.32 g/mol
LogP5.05
Rot. Bonds2

About 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168587395) has the molecular formula C20H12F4N2O and a molecular weight of 372.32 g/mol. Its IUPAC name is 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168587395
Molecular FormulaC20H12F4N2O
Molecular Weight372.32 g/mol
Exact Mass372.09
IUPAC Name4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H12F4N2O/c1-11-8-15(16(10-25)19(27)26-11)13-4-2-12(3-5-13)14-6-7-18(21)17(9-14)20(22,23)24/h2-9H,1H3,(H,26,27)
InChIKeyDSHKATISLAGEFR-UHFFFAOYSA-N
XLogP5.05
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.32
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-fluoro-4-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586026
4-[2,4-difluoro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585524
4-[6-fluoro-2-methoxy-3-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585510
4-(3-bromo-4-fluorophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586138
4-[3,4-dichloro-5-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586080
6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1H-pyridine-3-carbonitrile
CID 168584507
4-(3-fluoro-4-phenylphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585191
4-(4-bromophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 947694
6-methyl-2-oxo-4-[3-(trifluoromethyl)-1-benzothiophen-5-yl]-1H-pyridine-3-carbonitrile
CID 168585852
6-methyl-2-oxo-4-[2-[4-(trifluoromethyl)phenyl]phenyl]-1H-pyridine-3-carbonitrile
CID 168585170
4-[5-bromo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585446
4-[4-iodo-2-(trifluoromethyl)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585845

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168587395) is 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccc(-c3ccc(F)c(C(F)(F)F)c3)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is DSHKATISLAGEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N2O/c1-11-8-15(16(10-25)19(27)26-11)13-4-2-12(3-5-13)14-6-7-18(21)17(9-14)20(22,23)24/h2-9H,1H3,(H,26,27).
What are the key properties of 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 372.32 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168587395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).