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

C24H19F7N2O3 — CID 122362834

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

4-(3-fluoro-4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 122362834) has the molecular formula C24H19F7N2O3 and a molecular weight of 516.41 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-fluoro-4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• PubChem CID: 122362834
• Molecular Formula: C24H19F7N2O3
• Molecular Weight: 516.41 g/mol
• Exact Mass: 516.13
• IUPAC Name: 4-(3-fluoro-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)cc1F
• InChI: InChI=1S/C24H19F7N2O3/c1-35-20-8-3-14(11-19(20)25)17-12-22(24(29,30)31,33-21(34)18(17)13-32)15-4-6-16(7-5-15)36-10-2-9-23(26,27)28/h3-8,11H,2,9-10,12H2,1H3,(H,33,34)
• InChIKey: IGNAEMHVAZCTCM-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 71.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	5.81
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-(3-fluoro-4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 122362834) is 4-(3-fluoro-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-(3-fluoro-4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile?

The canonical SMILES for 4-(3-fluoro-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)cc1F.

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

The InChIKey is IGNAEMHVAZCTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F7N2O3/c1-35-20-8-3-14(11-19(20)25)17-12-22(24(29,30)31,33-21(34)18(17)13-32)15-4-6-16(7-5-15)36-10-2-9-23(26,27)28/h3-8,11H,2,9-10,12H2,1H3,(H,33,34).

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

4-(3-fluoro-4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 516.41 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-fluoro-4-methoxyphenyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 122362834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).