2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C16H17F3N4O — CID 23652702

IUPAC2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)12-3-1-11(2-4-12)14-20-21-15(24-14)23-10-9-22-7-5-13(23)6-8-22/h1-4,13H,5-10H2
InChIKeyKFOSEDUQLOGZNK-UHFFFAOYSA-N
MW338.33 g/mol
LogP3.04
Rot. Bonds2

About 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 23652702) has the molecular formula C16H17F3N4O and a molecular weight of 338.33 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID23652702
Molecular FormulaC16H17F3N4O
Molecular Weight338.33 g/mol
Exact Mass338.14
IUPAC Name2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1
InChIInChI=1S/C16H17F3N4O/c17-16(18,19)12-3-1-11(2-4-12)14-20-21-15(24-14)23-10-9-22-7-5-13(23)6-8-22/h1-4,13H,5-10H2
InChIKeyKFOSEDUQLOGZNK-UHFFFAOYSA-N
XLogP3.04
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 23652702) is 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(-c2nnc(N3CCN4CCC3CC4)o2)cc1.
What is the InChIKey of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is KFOSEDUQLOGZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O/c17-16(18,19)12-3-1-11(2-4-12)14-20-21-15(24-14)23-10-9-22-7-5-13(23)6-8-22/h1-4,13H,5-10H2.
What are the key properties of 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 338.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazabicyclo[3.2.2]nonan-4-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 23652702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).