3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

C13H14F3N3O2 — CID 171940390

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)nc1)C1CC2COCC(C1)N2
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)12-17-3-8(4-18-12)11(20)7-1-9-5-21-6-10(2-7)19-9/h3-4,7,9-10,19H,1-2,5-6H2
InChIKeyBQEVVZLWAJHLCB-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.45
Rot. Bonds2

About 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 171940390) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID171940390
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)nc1)C1CC2COCC(C1)N2
InChIInChI=1S/C13H14F3N3O2/c14-13(15,16)12-17-3-8(4-18-12)11(20)7-1-9-5-21-6-10(2-7)19-9/h3-4,7,9-10,19H,1-2,5-6H2
InChIKeyBQEVVZLWAJHLCB-UHFFFAOYSA-N
XLogP1.45
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 171940390) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(C(F)(F)F)nc1)C1CC2COCC(C1)N2.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is BQEVVZLWAJHLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c14-13(15,16)12-17-3-8(4-18-12)11(20)7-1-9-5-21-6-10(2-7)19-9/h3-4,7,9-10,19H,1-2,5-6H2.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 301.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 171940390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).