1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one

C20H21FN4O3 — CID 166419273

About 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 166419273) has the molecular formula C20H21FN4O3 and a molecular weight of 384.41 g/mol. Its IUPAC name is 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
• PubChem CID: 166419273
• Molecular Formula: C20H21FN4O3
• Molecular Weight: 384.41 g/mol
• Exact Mass: 384.16
• IUPAC Name: 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(C(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)C1
• InChI: InChI=1S/C20H21FN4O3/c1-2-17(26)25-11-15(12-25)20(27)24-9-3-4-14(10-24)19-22-18(23-28-19)13-5-7-16(21)8-6-13/h2,5-8,14-15H,1,3-4,9-12H2
• InChIKey: JZRRHJHBENYQSC-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 79.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.41
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one (CID 166419273) is 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(C(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)C1.

What is the InChIKey of 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?

The InChIKey is JZRRHJHBENYQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3/c1-2-17(26)25-11-15(12-25)20(27)24-9-3-4-14(10-24)19-22-18(23-28-19)13-5-7-16(21)8-6-13/h2,5-8,14-15H,1,3-4,9-12H2.

What are the key properties of 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one?

1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 384.41 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166419273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).