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

C20H13ClF3N3O — CID 134565236

IUPAC3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(N)c(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C20H13ClF3N3O/c21-19-14(5-2-6-15(19)20(22,23)24)17-8-18(28)16(26)11-27(17)10-13-4-1-3-12(7-13)9-25/h1-8,11H,10,26H2
InChIKeyIFXWLWIBRAIBPI-UHFFFAOYSA-N
MW403.79 g/mol
LogP4.69
Rot. Bonds3

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

3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile (PubChem CID 134565236) has the molecular formula C20H13ClF3N3O and a molecular weight of 403.79 g/mol. Its IUPAC name is 3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile
PubChem CID134565236
Molecular FormulaC20H13ClF3N3O
Molecular Weight403.79 g/mol
Exact Mass403.07
IUPAC Name3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile
SMILESN#Cc1cccc(Cn2cc(N)c(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C20H13ClF3N3O/c21-19-14(5-2-6-15(19)20(22,23)24)17-8-18(28)16(26)11-27(17)10-13-4-1-3-12(7-13)9-25/h1-8,11H,10,26H2
InChIKeyIFXWLWIBRAIBPI-UHFFFAOYSA-N
XLogP4.69
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of 3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile (CID 134565236) is 3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for 3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for 3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile is N#Cc1cccc(Cn2cc(N)c(=O)cc2-c2cccc(C(F)(F)F)c2Cl)c1.
What is the InChIKey of 3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
The InChIKey is IFXWLWIBRAIBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O/c21-19-14(5-2-6-15(19)20(22,23)24)17-8-18(28)16(26)11-27(17)10-13-4-1-3-12(7-13)9-25/h1-8,11H,10,26H2.
What are the key properties of 3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile?
3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile has a molecular weight of 403.79 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-amino-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxo-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 134565236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).