2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

C20H20F3N3O — CID 162585991

IUPAC2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1C2CCC(c3cccnc3)C1CC2
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)14-3-5-15(6-4-14)25-19(27)26-16-7-9-17(18(26)10-8-16)13-2-1-11-24-12-13/h1-6,11-12,16-18H,7-10H2,(H,25,27)
InChIKeyGDJPYBSYLODQGV-UHFFFAOYSA-N
MW375.39 g/mol
LogP5.04
Rot. Bonds2

About 2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide

2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 162585991) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID162585991
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1C2CCC(c3cccnc3)C1CC2
InChIInChI=1S/C20H20F3N3O/c21-20(22,23)14-3-5-15(6-4-14)25-19(27)26-16-7-9-17(18(26)10-8-16)13-2-1-11-24-12-13/h1-6,11-12,16-18H,7-10H2,(H,25,27)
InChIKeyGDJPYBSYLODQGV-UHFFFAOYSA-N
XLogP5.04
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 162585991) is 2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1C2CCC(c3cccnc3)C1CC2.
What is the InChIKey of 2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is GDJPYBSYLODQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c21-20(22,23)14-3-5-15(6-4-14)25-19(27)26-16-7-9-17(18(26)10-8-16)13-2-1-11-24-12-13/h1-6,11-12,16-18H,7-10H2,(H,25,27).
What are the key properties of 2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide?
2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 375.39 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 162585991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).