2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide

C25H27F6N3O2 — CID 20722868

About 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 20722868) has the molecular formula C25H27F6N3O2 and a molecular weight of 515.50 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
• PubChem CID: 20722868
• Molecular Formula: C25H27F6N3O2
• Molecular Weight: 515.50 g/mol
• Exact Mass: 515.20
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide
• SMILES: CC12CC(C(=O)NCCc3ccccn3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2
• InChI: InChI=1S/C25H27F6N3O2/c1-23-13-19(22(35)33-9-7-18-4-2-3-8-32-18)20(34-23)5-6-21(23)36-14-15-10-16(24(26,27)28)12-17(11-15)25(29,30)31/h2-4,8,10-12,19-21,34H,5-7,9,13-14H2,1H3,(H,33,35)
• InChIKey: XTDBSMVWACQBBC-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide (CID 20722868) is 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide.

What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide is CC12CC(C(=O)NCCc3ccccn3)C(CCC1OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N2.

What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?

The InChIKey is XTDBSMVWACQBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O2/c1-23-13-19(22(35)33-9-7-18-4-2-3-8-32-18)20(34-23)5-6-21(23)36-14-15-10-16(24(26,27)28)12-17(11-15)25(29,30)31/h2-4,8,10-12,19-21,34H,5-7,9,13-14H2,1H3,(H,33,35).

What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide?

2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 515.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-methyl-N-(2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 20722868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).