3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile

C20H11BrClF3N2O — CID 134565216

IUPAC3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(Br)c(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C20H11BrClF3N2O/c21-16-11-27(10-13-4-1-3-12(7-13)9-26)17(8-18(16)28)14-5-2-6-15(19(14)22)20(23,24)25/h1-8,11H,10H2
InChIKeyGXQYKBKYBOUNDX-UHFFFAOYSA-N
MW467.67 g/mol
LogP5.87
Rot. Bonds3

About 3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile

3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile (PubChem CID 134565216) has the molecular formula C20H11BrClF3N2O and a molecular weight of 467.67 g/mol. Its IUPAC name is 3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile
PubChem CID134565216
Molecular FormulaC20H11BrClF3N2O
Molecular Weight467.67 g/mol
Exact Mass465.97
IUPAC Name3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(Br)c(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C20H11BrClF3N2O/c21-16-11-27(10-13-4-1-3-12(7-13)9-26)17(8-18(16)28)14-5-2-6-15(19(14)22)20(23,24)25/h1-8,11H,10H2
InChIKeyGXQYKBKYBOUNDX-UHFFFAOYSA-N
XLogP5.87
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.67
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of 3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile (CID 134565216) is 3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile is N#Cc1cccc(Cn2cc(Br)c(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1.
What is the InChIKey of 3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
The InChIKey is GXQYKBKYBOUNDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrClF3N2O/c21-16-11-27(10-13-4-1-3-12(7-13)9-26)17(8-18(16)28)14-5-2-6-15(19(14)22)20(23,24)25/h1-8,11H,10H2.
What are the key properties of 3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile has a molecular weight of 467.67 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bromo-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 134565216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).