4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid

C25H19F4NO2 — CID 69245495

About 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid

4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid (PubChem CID 69245495) has the molecular formula C25H19F4NO2 and a molecular weight of 441.42 g/mol. Its IUPAC name is 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid
• PubChem CID: 69245495
• Molecular Formula: C25H19F4NO2
• Molecular Weight: 441.42 g/mol
• Exact Mass: 441.14
• IUPAC Name: 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCC(F)c2ccnc(C#CCc3cccc(C(F)(F)F)c3)c2)cc1
• InChI: InChI=1S/C25H19F4NO2/c26-23(12-9-17-7-10-19(11-8-17)24(31)32)20-13-14-30-22(16-20)6-2-4-18-3-1-5-21(15-18)25(27,28)29/h1,3,5,7-8,10-11,13-16,23H,4,9,12H2,(H,31,32)
• InChIKey: CNYHCEJDHOVBGG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.42
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid?

The IUPAC name of 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid (CID 69245495) is 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid.

What is the SMILES notation for 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid?

The canonical SMILES for 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid is O=C(O)c1ccc(CCC(F)c2ccnc(C#CCc3cccc(C(F)(F)F)c3)c2)cc1.

What is the InChIKey of 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid?

The InChIKey is CNYHCEJDHOVBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4NO2/c26-23(12-9-17-7-10-19(11-8-17)24(31)32)20-13-14-30-22(16-20)6-2-4-18-3-1-5-21(15-18)25(27,28)29/h1,3,5,7-8,10-11,13-16,23H,4,9,12H2,(H,31,32).

What are the key properties of 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid?

4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid has a molecular weight of 441.42 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-3-[2-[3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-4-pyridinyl]propyl]benzoic acid is sourced from PubChem (CID 69245495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).