N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

C20H20F3N3O3 — CID 118541750

IUPACN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C23CCC(CO2)NC3)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)12-28-17-6-1-13(9-24-17)18(27)26-15-4-2-14(3-5-15)19-8-7-16(10-29-19)25-11-19/h1-6,9,16,25H,7-8,10-12H2,(H,26,27)
InChIKeyNOOCGJZIVANNHU-UHFFFAOYSA-N
MW407.39 g/mol
LogP3.25
Rot. Bonds5

About N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide

N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (PubChem CID 118541750) has the molecular formula C20H20F3N3O3 and a molecular weight of 407.39 g/mol. Its IUPAC name is N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
PubChem CID118541750
Molecular FormulaC20H20F3N3O3
Molecular Weight407.39 g/mol
Exact Mass407.15
IUPAC NameN-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C23CCC(CO2)NC3)cc1)c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C20H20F3N3O3/c21-20(22,23)12-28-17-6-1-13(9-24-17)18(27)26-15-4-2-14(3-5-15)19-8-7-16(10-29-19)25-11-19/h1-6,9,16,25H,7-8,10-12H2,(H,26,27)
InChIKeyNOOCGJZIVANNHU-UHFFFAOYSA-N
XLogP3.25
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The IUPAC name of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide (CID 118541750) is N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is O=C(Nc1ccc(C23CCC(CO2)NC3)cc1)c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
The InChIKey is NOOCGJZIVANNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3/c21-20(22,23)12-28-17-6-1-13(9-24-17)18(27)26-15-4-2-14(3-5-15)19-8-7-16(10-29-19)25-11-19/h1-6,9,16,25H,7-8,10-12H2,(H,26,27).
What are the key properties of N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide?
N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide has a molecular weight of 407.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide is sourced from PubChem (CID 118541750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).