N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride

C20H22ClF3N4O — CID 119455649

About N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride (PubChem CID 119455649) has the molecular formula C20H22ClF3N4O and a molecular weight of 426.87 g/mol. Its IUPAC name is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride
• PubChem CID: 119455649
• Molecular Formula: C20H22ClF3N4O
• Molecular Weight: 426.87 g/mol
• Exact Mass: 426.14
• IUPAC Name: N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride
• SMILES: Cl.O=C(NC1CC2CCC(C1)N2)c1cccnc1Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C20H21F3N4O.ClH/c21-20(22,23)12-3-1-4-13(9-12)26-18-17(5-2-8-24-18)19(28)27-16-10-14-6-7-15(11-16)25-14;/h1-5,8-9,14-16,25H,6-7,10-11H2,(H,24,26)(H,27,28);1H
• InChIKey: KAJUSGXUPQMUDR-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 66.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.87
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride?

The IUPAC name of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride (CID 119455649) is N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride.

What is the SMILES notation for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride?

The canonical SMILES for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride is Cl.O=C(NC1CC2CCC(C1)N2)c1cccnc1Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride?

The InChIKey is KAJUSGXUPQMUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O.ClH/c21-20(22,23)12-3-1-4-13(9-12)26-18-17(5-2-8-24-18)19(28)27-16-10-14-6-7-15(11-16)25-14;/h1-5,8-9,14-16,25H,6-7,10-11H2,(H,24,26)(H,27,28);1H.

What are the key properties of N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride?

N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride has a molecular weight of 426.87 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119455649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).