1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C26H15ClF4N2O2 — CID 11496981

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C26H15ClF4N2O2/c27-23-12-18(28)9-6-17(23)15-33-24(13-22(26(29,30)31)21(14-32)25(33)34)16-7-10-20(11-8-16)35-19-4-2-1-3-5-19/h1-13H,15H2
InChIKeyPEXLLFXGAQPVCV-UHFFFAOYSA-N
MW498.86 g/mol
LogP7.04
Rot. Bonds5

About 1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 11496981) has the molecular formula C26H15ClF4N2O2 and a molecular weight of 498.86 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID11496981
Molecular FormulaC26H15ClF4N2O2
Molecular Weight498.86 g/mol
Exact Mass498.08
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2Cl)c1=O
InChIInChI=1S/C26H15ClF4N2O2/c27-23-12-18(28)9-6-17(23)15-33-24(13-22(26(29,30)31)21(14-32)25(33)34)16-7-10-20(11-8-16)35-19-4-2-1-3-5-19/h1-13H,15H2
InChIKeyPEXLLFXGAQPVCV-UHFFFAOYSA-N
XLogP7.04
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.86
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 11496981) is 1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2Cl)c1=O.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is PEXLLFXGAQPVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF4N2O2/c27-23-12-18(28)9-6-17(23)15-33-24(13-22(26(29,30)31)21(14-32)25(33)34)16-7-10-20(11-8-16)35-19-4-2-1-3-5-19/h1-13H,15H2.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 498.86 g/mol, XLogP of 7.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-2-oxo-6-(4-phenoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 11496981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).