(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone

C15H17F3N2O2 — CID 171940191

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCN1C2COCC1CC(C(=O)c1cc(C(F)(F)F)ccn1)C2
InChIInChI=1S/C15H17F3N2O2/c1-20-11-4-9(5-12(20)8-22-7-11)14(21)13-6-10(2-3-19-13)15(16,17)18/h2-3,6,9,11-12H,4-5,7-8H2,1H3
InChIKeyBCDKWNNQOCVWPL-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.39
Rot. Bonds2

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone (PubChem CID 171940191) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone
PubChem CID171940191
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone
SMILESCN1C2COCC1CC(C(=O)c1cc(C(F)(F)F)ccn1)C2
InChIInChI=1S/C15H17F3N2O2/c1-20-11-4-9(5-12(20)8-22-7-11)14(21)13-6-10(2-3-19-13)15(16,17)18/h2-3,6,9,11-12H,4-5,7-8H2,1H3
InChIKeyBCDKWNNQOCVWPL-UHFFFAOYSA-N
XLogP2.39
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone (CID 171940191) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone is CN1C2COCC1CC(C(=O)c1cc(C(F)(F)F)ccn1)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone?
The InChIKey is BCDKWNNQOCVWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-20-11-4-9(5-12(20)8-22-7-11)14(21)13-6-10(2-3-19-13)15(16,17)18/h2-3,6,9,11-12H,4-5,7-8H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone has a molecular weight of 314.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[4-(trifluoromethyl)-2-pyridinyl]methanone is sourced from PubChem (CID 171940191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).