5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile

C20H12ClF3N2O — CID 1479123

IUPAC5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C20H12ClF3N2O/c21-18-6-4-14(5-7-18)16-9-15(10-25)19(27)26(12-16)11-13-2-1-3-17(8-13)20(22,23)24/h1-9,12H,11H2
InChIKeyRILSCTGQKJEEDB-UHFFFAOYSA-N
MW388.78 g/mol
LogP5.11
Rot. Bonds3

About 5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile

5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile (PubChem CID 1479123) has the molecular formula C20H12ClF3N2O and a molecular weight of 388.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
PubChem CID1479123
Molecular FormulaC20H12ClF3N2O
Molecular Weight388.78 g/mol
Exact Mass388.06
IUPAC Name5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C20H12ClF3N2O/c21-18-6-4-14(5-7-18)16-9-15(10-25)19(27)26(12-16)11-13-2-1-3-17(8-13)20(22,23)24/h1-9,12H,11H2
InChIKeyRILSCTGQKJEEDB-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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile (CID 1479123) is 5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile is N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile?
The InChIKey is RILSCTGQKJEEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N2O/c21-18-6-4-14(5-7-18)16-9-15(10-25)19(27)26(12-16)11-13-2-1-3-17(8-13)20(22,23)24/h1-9,12H,11H2.
What are the key properties of 5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile?
5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile 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 5-(4-chlorophenyl)-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 1479123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).