3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole

C21H26F3N3O2 — CID 155353226

About 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole

3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole (PubChem CID 155353226) has the molecular formula C21H26F3N3O2 and a molecular weight of 409.45 g/mol. Its IUPAC name is 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
• PubChem CID: 155353226
• Molecular Formula: C21H26F3N3O2
• Molecular Weight: 409.45 g/mol
• Exact Mass: 409.20
• IUPAC Name: 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole
• SMILES: CCCC/C=C\CCOc1ccc(-c2noc(C3CCCN3)n2)cc1C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O2/c1-2-3-4-5-6-7-13-28-18-11-10-15(14-16(18)21(22,23)24)19-26-20(29-27-19)17-9-8-12-25-17/h5-6,10-11,14,17,25H,2-4,7-9,12-13H2,1H3/b6-5-
• InChIKey: WSJYZCUGBAFPPR-WAYWQWQTSA-N
• XLogP: 5.70
• TPSA: 60.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.45
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?

The IUPAC name of 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole (CID 155353226) is 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole.

What is the SMILES notation for 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?

The canonical SMILES for 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole is CCCC/C=C\CCOc1ccc(-c2noc(C3CCCN3)n2)cc1C(F)(F)F.

What is the InChIKey of 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?

The InChIKey is WSJYZCUGBAFPPR-WAYWQWQTSA-N. The full InChI is InChI=1S/C21H26F3N3O2/c1-2-3-4-5-6-7-13-28-18-11-10-15(14-16(18)21(22,23)24)19-26-20(29-27-19)17-9-8-12-25-17/h5-6,10-11,14,17,25H,2-4,7-9,12-13H2,1H3/b6-5-.

What are the key properties of 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole?

3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole has a molecular weight of 409.45 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-oct-3-enoxy]-3-(trifluoromethyl)phenyl]-5-pyrrolidin-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 155353226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).