6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide

C19H19F3N2O3 — CID 142489999

IUPAC6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide
SMILESO=CNc1cccc(C(F)(F)F)c1.OC1CC2CC(c3ccncc3)C1O2
InChIInChI=1S/C11H13NO2.C8H6F3NO/c13-10-6-8-5-9(11(10)14-8)7-1-3-12-4-2-7;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4,8-11,13H,5-6H2;1-5H,(H,12,13)
InChIKeyKNKWNTKLJHXPGW-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.36
Rot. Bonds3

About 6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide

6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide (PubChem CID 142489999) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound Name6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide
PubChem CID142489999
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide
SMILESO=CNc1cccc(C(F)(F)F)c1.OC1CC2CC(c3ccncc3)C1O2
InChIInChI=1S/C11H13NO2.C8H6F3NO/c13-10-6-8-5-9(11(10)14-8)7-1-3-12-4-2-7;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4,8-11,13H,5-6H2;1-5H,(H,12,13)
InChIKeyKNKWNTKLJHXPGW-UHFFFAOYSA-N
XLogP3.36
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide?
The IUPAC name of 6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide (CID 142489999) is 6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for 6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for 6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide is O=CNc1cccc(C(F)(F)F)c1.OC1CC2CC(c3ccncc3)C1O2.
What is the InChIKey of 6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide?
The InChIKey is KNKWNTKLJHXPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.C8H6F3NO/c13-10-6-8-5-9(11(10)14-8)7-1-3-12-4-2-7;9-8(10,11)6-2-1-3-7(4-6)12-5-13/h1-4,8-11,13H,5-6H2;1-5H,(H,12,13).
What are the key properties of 6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide?
6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide has a molecular weight of 380.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-4-yl-7-oxabicyclo[2.2.1]heptan-2-ol;N-[3-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 142489999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).