4-(4-Fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

C23H17F7N2O2 — CID 122362722

About 4-(4-Fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile

4-(4-Fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362722) has the molecular formula C23H17F7N2O2 and a molecular weight of 486.40 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-Fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• PubChem CID: 122362722
• Molecular Formula: C23H17F7N2O2
• Molecular Weight: 486.40 g/mol
• Exact Mass: 486.12
• IUPAC Name: 4-(4-fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• SMILES: C1C(=C(C(=O)NC1(C2=CC=C(C=C2)OCCCC(F)(F)F)C(F)(F)F)C#N)C3=CC=C(C=C3)F
• InChI: InChI=1S/C23H17F7N2O2/c24-16-6-2-14(3-7-16)18-12-21(23(28,29)30,32-20(33)19(18)13-31)15-4-8-17(9-5-15)34-11-1-10-22(25,26)27/h2-9H,1,10-12H2,(H,32,33)
• InChIKey: YJXXFHZCUPRNDM-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 62.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: 813

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.40
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-Fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362722) is 4-(4-fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

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

The canonical SMILES for 4-(4-Fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is C1C(=C(C(=O)NC1(C2=CC=C(C=C2)OCCCC(F)(F)F)C(F)(F)F)C#N)C3=CC=C(C=C3)F.

What is the InChIKey of 4-(4-Fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

The InChIKey is YJXXFHZCUPRNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N2O2/c24-16-6-2-14(3-7-16)18-12-21(23(28,29)30,32-20(33)19(18)13-31)15-4-8-17(9-5-15)34-11-1-10-22(25,26)27/h2-9H,1,10-12H2,(H,32,33).

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

4-(4-Fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 486.40 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-Fluorophenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).