3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

C26H24FN3O3 — CID 59781724

About 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid

3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (PubChem CID 59781724) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
• PubChem CID: 59781724
• Molecular Formula: C26H24FN3O3
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.18
• IUPAC Name: 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid
• SMILES: CCc1cc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)ccc1-c1ccccc1F
• InChI: InChI=1S/C26H24FN3O3/c1-2-18-15-20(11-12-21(18)22-5-3-4-6-23(22)27)26-29-25(30-33-26)19-9-7-17(8-10-19)16-28-14-13-24(31)32/h3-12,15,28H,2,13-14,16H2,1H3,(H,31,32)
• InChIKey: GMEDUQBPJRUBLO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 88.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The IUPAC name of 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid (CID 59781724) is 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid.

What is the SMILES notation for 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The canonical SMILES for 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is CCc1cc(-c2nc(-c3ccc(CNCCC(=O)O)cc3)no2)ccc1-c1ccccc1F.

What is the InChIKey of 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

The InChIKey is GMEDUQBPJRUBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-2-18-15-20(11-12-21(18)22-5-3-4-6-23(22)27)26-29-25(30-33-26)19-9-7-17(8-10-19)16-28-14-13-24(31)32/h3-12,15,28H,2,13-14,16H2,1H3,(H,31,32).

What are the key properties of 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid?

3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid has a molecular weight of 445.49 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-[3-ethyl-4-(2-fluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 59781724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).