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

C13H16F3N3O2 — CID 171954604

IUPAC9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCN1C2COCC1CC(O)(c1cnc(C(F)(F)F)nc1)C2
InChIInChI=1S/C13H16F3N3O2/c1-19-9-2-12(20,3-10(19)7-21-6-9)8-4-17-11(18-5-8)13(14,15)16/h4-5,9-10,20H,2-3,6-7H2,1H3
InChIKeyGNPNCAUJSBBWFV-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.18
Rot. Bonds1

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

9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171954604) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171954604
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCN1C2COCC1CC(O)(c1cnc(C(F)(F)F)nc1)C2
InChIInChI=1S/C13H16F3N3O2/c1-19-9-2-12(20,3-10(19)7-21-6-9)8-4-17-11(18-5-8)13(14,15)16/h4-5,9-10,20H,2-3,6-7H2,1H3
InChIKeyGNPNCAUJSBBWFV-UHFFFAOYSA-N
XLogP1.18
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171954604) is 9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is CN1C2COCC1CC(O)(c1cnc(C(F)(F)F)nc1)C2.
What is the InChIKey of 9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is GNPNCAUJSBBWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-19-9-2-12(20,3-10(19)7-21-6-9)8-4-17-11(18-5-8)13(14,15)16/h4-5,9-10,20H,2-3,6-7H2,1H3.
What are the key properties of 9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 303.28 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-7-[2-(trifluoromethyl)pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171954604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).