1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile

C29H21F5N2O2 — CID 87361857

IUPAC1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)cc(C(F)(F)C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C29H21F5N2O2/c1-18-8-9-21(19(2)14-18)17-36-26(15-25(24(16-35)27(36)37)28(30,31)29(32,33)34)20-10-12-23(13-11-20)38-22-6-4-3-5-7-22/h3-15H,17H2,1-2H3
InChIKeyNTYOIJJJTLFHNQ-UHFFFAOYSA-N
MW524.49 g/mol
LogP7.50
Rot. Bonds6

About 1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile

1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile (PubChem CID 87361857) has the molecular formula C29H21F5N2O2 and a molecular weight of 524.49 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile
PubChem CID87361857
Molecular FormulaC29H21F5N2O2
Molecular Weight524.49 g/mol
Exact Mass524.15
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile
SMILESCc1ccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)cc(C(F)(F)C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C29H21F5N2O2/c1-18-8-9-21(19(2)14-18)17-36-26(15-25(24(16-35)27(36)37)28(30,31)29(32,33)34)20-10-12-23(13-11-20)38-22-6-4-3-5-7-22/h3-15H,17H2,1-2H3
InChIKeyNTYOIJJJTLFHNQ-UHFFFAOYSA-N
XLogP7.50
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.49
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile (CID 87361857) is 1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile is Cc1ccc(Cn2c(-c3ccc(Oc4ccccc4)cc3)cc(C(F)(F)C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile?
The InChIKey is NTYOIJJJTLFHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N2O2/c1-18-8-9-21(19(2)14-18)17-36-26(15-25(24(16-35)27(36)37)28(30,31)29(32,33)34)20-10-12-23(13-11-20)38-22-6-4-3-5-7-22/h3-15H,17H2,1-2H3.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile?
1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile has a molecular weight of 524.49 g/mol, XLogP of 7.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-2-oxo-4-(1,1,2,2,2-pentafluoroethyl)-6-(4-phenoxyphenyl)pyridine-3-carbonitrile is sourced from PubChem (CID 87361857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).