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

IUPAC3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=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
InChIKeyKZCGSCJWBKSSQM-UHFFFAOYSA-N
MW455.40 g/mol
LogP3.09
Rot. Bonds4

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 Name3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one
PubChem CID71784093
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name3-[2-oxo-2-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethyl]quinazolin-4-one
SMILESO=C(Cn1cnc2ccccc2c1=O)N1CC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1
InChIInChI=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
InChIKeyKZCGSCJWBKSSQM-UHFFFAOYSA-N
XLogP3.09
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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).