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

C23H19F6N3O3 — CID 118362584

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

(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (PubChem CID 118362584) has the molecular formula C23H19F6N3O3 and a molecular weight of 499.41 g/mol. Its IUPAC name is (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

Molecular Properties

• Compound Name: (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• PubChem CID: 118362584
• Molecular Formula: C23H19F6N3O3
• Molecular Weight: 499.41 g/mol
• Exact Mass: 499.13
• IUPAC Name: (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile
• SMILES: COc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cn1
• InChI: InChI=1S/C23H19F6N3O3/c1-34-19-8-3-14(13-31-19)17-11-21(23(27,28)29,32-20(33)18(17)12-30)15-4-6-16(7-5-15)35-10-2-9-22(24,25)26/h3-8,13H,2,9-11H2,1H3,(H,32,33)/t21-/m0/s1
• InChIKey: OZWREHDWOZGXED-NRFANRHFSA-N
• XLogP: 5.07
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.41
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile (CID 118362584) is (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile.

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

The canonical SMILES for (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is COc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cn1.

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

The InChIKey is OZWREHDWOZGXED-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19F6N3O3/c1-34-19-8-3-14(13-31-19)17-11-21(23(27,28)29,32-20(33)18(17)12-30)15-4-6-16(7-5-15)35-10-2-9-22(24,25)26/h3-8,13H,2,9-11H2,1H3,(H,32,33)/t21-/m0/s1.

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

(2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile has a molecular weight of 499.41 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-(6-methoxy-3-pyridinyl)-6-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]-2-(trifluoromethyl)-1,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 118362584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).