3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one

C22H16F3N5O3 — CID 71784093

About 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one

3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one (PubChem CID 71784093) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one
• PubChem CID: 71784093
• Molecular Formula: C22H16F3N5O3
• Molecular Weight: 455.40 g/mol
• Exact Mass: 455.12
• IUPAC Name: 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one
• SMILES: O=C(Cn1cnc2ccccc2c1=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
• InChI: InChI=1S/C22H16F3N5O3/c23-22(24,25)15-5-3-4-13(8-15)19-27-20(33-28-19)14-9-29(10-14)18(31)11-30-12-26-17-7-2-1-6-16(17)21(30)32/h1-8,12,14H,9-11H2
• InChIKey: KZCGSCJWBKSSQM-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.40
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one?

The IUPAC name of 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one (CID 71784093) is 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one.

What is the SMILES notation for 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one?

The canonical SMILES for 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one is O=C(Cn1cnc2ccccc2c1=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1.

What is the InChIKey of 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one?

The InChIKey is KZCGSCJWBKSSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c23-22(24,25)15-5-3-4-13(8-15)19-27-20(33-28-19)14-9-29(10-14)18(31)11-30-12-26-17-7-2-1-6-16(17)21(30)32/h1-8,12,14H,9-11H2.

What are the key properties of 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one?

3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one has a molecular weight of 455.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 71784093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).