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

C24H20F6N2O3 — CID 122362720

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

4-(4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362720) has the molecular formula C24H20F6N2O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• PubChem CID: 122362720
• Molecular Formula: C24H20F6N2O3
• Molecular Weight: 498.42 g/mol
• Exact Mass: 498.14
• IUPAC Name: 4-(4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• SMILES: COc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C24H20F6N2O3/c1-34-17-7-3-15(4-8-17)19-13-22(24(28,29)30,32-21(33)20(19)14-31)16-5-9-18(10-6-16)35-12-2-11-23(25,26)27/h3-10H,2,11-13H2,1H3,(H,32,33)
• InChIKey: QEMIMKHKUITFJX-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.42
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362720) is 4-(4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

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

The canonical SMILES for 4-(4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is COc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1.

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

The InChIKey is QEMIMKHKUITFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O3/c1-34-17-7-3-15(4-8-17)19-13-22(24(28,29)30,32-21(33)20(19)14-31)16-5-9-18(10-6-16)35-12-2-11-23(25,26)27/h3-10H,2,11-13H2,1H3,(H,32,33).

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

4-(4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 498.42 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).