Pleconaril

C₁₈H₁₈F₃N₃O₃ — CID 1684

About Pleconaril

Pleconaril (PubChem CID 1684) has the molecular formula C₁₈H₁₈F₃N₃O₃ and a molecular weight of 381.35 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: Pleconaril
• PubChem CID: 1684
• Molecular Formula: C₁₈H₁₈F₃N₃O₃
• Molecular Weight: 381.35 g/mol
• Exact Mass: 381.13
• IUPAC Name: 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
• SMILES: Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
• InChI: InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3
• InChIKey: KQOXLKOJHVFTRN-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 74.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.35
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Pleconaril?

The IUPAC name of Pleconaril (CID 1684) is 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

What is the SMILES notation for Pleconaril?

The canonical SMILES for Pleconaril is Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1.

What is the InChIKey of Pleconaril?

The InChIKey is KQOXLKOJHVFTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-10-7-13(16-22-17(27-24-16)18(19,20)21)8-11(2)15(10)25-6-4-5-14-9-12(3)23-26-14/h7-9H,4-6H2,1-3H3.

What are the key properties of Pleconaril?

Pleconaril has a molecular weight of 381.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Pleconaril is sourced from PubChem (CID 1684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1684 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4690 — approved-drug record (CC BY-SA 4.0)

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