1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

C20H11Cl2F3N2O — CID 3401702

IUPAC1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2cccc(C(F)(F)F)c2)cn(Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C20H11Cl2F3N2O/c21-17-5-2-6-18(22)16(17)11-27-10-14(7-13(9-26)19(27)28)12-3-1-4-15(8-12)20(23,24)25/h1-8,10H,11H2
InChIKeyICLLBIAIOWMMFS-UHFFFAOYSA-N
MW423.22 g/mol
LogP5.76
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile

1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (PubChem CID 3401702) has the molecular formula C20H11Cl2F3N2O and a molecular weight of 423.22 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
PubChem CID3401702
Molecular FormulaC20H11Cl2F3N2O
Molecular Weight423.22 g/mol
Exact Mass422.02
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(-c2cccc(C(F)(F)F)c2)cn(Cc2c(Cl)cccc2Cl)c1=O
InChIInChI=1S/C20H11Cl2F3N2O/c21-17-5-2-6-18(22)16(17)11-27-10-14(7-13(9-26)19(27)28)12-3-1-4-15(8-12)20(23,24)25/h1-8,10H,11H2
InChIKeyICLLBIAIOWMMFS-UHFFFAOYSA-N
XLogP5.76
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.22
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile (CID 3401702) is 1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is N#Cc1cc(-c2cccc(C(F)(F)F)c2)cn(Cc2c(Cl)cccc2Cl)c1=O.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
The InChIKey is ICLLBIAIOWMMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F3N2O/c21-17-5-2-6-18(22)16(17)11-27-10-14(7-13(9-26)19(27)28)12-3-1-4-15(8-12)20(23,24)25/h1-8,10H,11H2.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile?
1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile has a molecular weight of 423.22 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-[3-(trifluoromethyl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 3401702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).