[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid

C₂₅H₂₃FN₄O₃ — CID 68663450

About [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid

[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid (PubChem CID 68663450) has the molecular formula C₂₅H₂₃FN₄O₃ and a molecular weight of 446.48 g/mol. Its IUPAC name is [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid.

Molecular Properties

• Compound Name: [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid
• PubChem CID: 68663450
• Molecular Formula: C₂₅H₂₃FN₄O₃
• Molecular Weight: 446.48 g/mol
• Exact Mass: 446.18
• IUPAC Name: [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid
• SMILES: O=C(O)N(CCCc1ccccc1)c1cc(-c2nnc(CCc3cccc(F)c3)o2)ccn1
• InChI: InChI=1S/C25H23FN4O3/c26-21-10-4-8-19(16-21)11-12-23-28-29-24(33-23)20-13-14-27-22(17-20)30(25(31)32)15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,13-14,16-17H,5,9,11-12,15H2,(H,31,32)
• InChIKey: XMABJLWPJNAQQC-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 92.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.48
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid?

The IUPAC name of [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid (CID 68663450) is [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid.

What is the SMILES notation for [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid?

The canonical SMILES for [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid is O=C(O)N(CCCc1ccccc1)c1cc(-c2nnc(CCc3cccc(F)c3)o2)ccn1.

What is the InChIKey of [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid?

The InChIKey is XMABJLWPJNAQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c26-21-10-4-8-19(16-21)11-12-23-28-29-24(33-23)20-13-14-27-22(17-20)30(25(31)32)15-5-9-18-6-2-1-3-7-18/h1-4,6-8,10,13-14,16-17H,5,9,11-12,15H2,(H,31,32).

What are the key properties of [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid?

[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid has a molecular weight of 446.48 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-(3-phenylpropyl)carbamic acid is sourced from PubChem (CID 68663450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 68663450 — identifiers, structure, computed properties (public domain)

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