5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile

C24H18F8N2O2 — CID 122362786

About 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile

5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile (PubChem CID 122362786) has the molecular formula C24H18F8N2O2 and a molecular weight of 518.40 g/mol. Its IUPAC name is 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• PubChem CID: 122362786
• Molecular Formula: C24H18F8N2O2
• Molecular Weight: 518.40 g/mol
• Exact Mass: 518.12
• IUPAC Name: 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• SMILES: Cc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2(F)F)cc1
• InChI: InChI=1S/C24H18F8N2O2/c1-14-3-5-15(6-4-14)19-18(13-33)20(35)34-22(23(19,28)29,24(30,31)32)16-7-9-17(10-8-16)36-12-2-11-21(25,26)27/h3-10H,2,11-12H2,1H3,(H,34,35)
• InChIKey: OEPXPZSRQIXVNF-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?

The IUPAC name of 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile (CID 122362786) is 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile.

What is the SMILES notation for 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?

The canonical SMILES for 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile is Cc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2(F)F)cc1.

What is the InChIKey of 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?

The InChIKey is OEPXPZSRQIXVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F8N2O2/c1-14-3-5-15(6-4-14)19-18(13-33)20(35)34-22(23(19,28)29,24(30,31)32)16-7-9-17(10-8-16)36-12-2-11-21(25,26)27/h3-10H,2,11-12H2,1H3,(H,34,35).

What are the key properties of 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile?

5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile has a molecular weight of 518.40 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-difluoro-4-(4-methylphenyl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 122362786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).