N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C19H18F3N3O2 — CID 118541782

IUPACN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc(C23CCC(CO2)NC3)cc1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)16-9-12(6-8-23-16)17(26)25-14-3-1-13(2-4-14)18-7-5-15(10-27-18)24-11-18/h1-4,6,8-9,15,24H,5,7,10-11H2,(H,25,26)
InChIKeyFONYOZSKQITKLT-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.33
Rot. Bonds3

About N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 118541782) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID118541782
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC NameN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESO=C(Nc1ccc(C23CCC(CO2)NC3)cc1)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)16-9-12(6-8-23-16)17(26)25-14-3-1-13(2-4-14)18-7-5-15(10-27-18)24-11-18/h1-4,6,8-9,15,24H,5,7,10-11H2,(H,25,26)
InChIKeyFONYOZSKQITKLT-UHFFFAOYSA-N
XLogP3.33
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 118541782) is N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is O=C(Nc1ccc(C23CCC(CO2)NC3)cc1)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is FONYOZSKQITKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)16-9-12(6-8-23-16)17(26)25-14-3-1-13(2-4-14)18-7-5-15(10-27-18)24-11-18/h1-4,6,8-9,15,24H,5,7,10-11H2,(H,25,26).
What are the key properties of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 377.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118541782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).