2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one

C16H16F3N3O2 — CID 146602579

IUPAC2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1C2CCC(C2)N1Cc1ccc(C2=NC(C(F)(F)F)ON2)cc1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)15-20-13(21-24-15)10-3-1-9(2-4-10)8-22-12-6-5-11(7-12)14(22)23/h1-4,11-12,15H,5-8H2,(H,20,21)
InChIKeyOXSTZOUJVQDDIT-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.37
Rot. Bonds3

About 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one

2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one (PubChem CID 146602579) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
PubChem CID146602579
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one
SMILESO=C1C2CCC(C2)N1Cc1ccc(C2=NC(C(F)(F)F)ON2)cc1
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)15-20-13(21-24-15)10-3-1-9(2-4-10)8-22-12-6-5-11(7-12)14(22)23/h1-4,11-12,15H,5-8H2,(H,20,21)
InChIKeyOXSTZOUJVQDDIT-UHFFFAOYSA-N
XLogP2.37
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

N-methyl-N-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]cyclobutanecarboxamide
CID 139469215
4,4-Dimethyl-1-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]piperidine-2,6-dione
CID 162346906

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one (CID 146602579) is 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one is O=C1C2CCC(C2)N1Cc1ccc(C2=NC(C(F)(F)F)ON2)cc1.
What is the InChIKey of 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is OXSTZOUJVQDDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)15-20-13(21-24-15)10-3-1-9(2-4-10)8-22-12-6-5-11(7-12)14(22)23/h1-4,11-12,15H,5-8H2,(H,20,21).
What are the key properties of 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one?
2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 339.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-(trifluoromethyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 146602579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).