2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine

C23H28F3N3O — CID 129158750

About 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine

2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine (PubChem CID 129158750) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine.

Molecular Properties

• Compound Name: 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
• PubChem CID: 129158750
• Molecular Formula: C23H28F3N3O
• Molecular Weight: 419.49 g/mol
• Exact Mass: 419.22
• IUPAC Name: 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
• SMILES: FC(F)(F)c1cncc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
• InChI: InChI=1S/C23H28F3N3O/c24-23(25,26)19-13-18(15-28-16-19)14-27-11-8-21(20-5-1-4-10-29-20)9-12-30-22(17-21)6-2-3-7-22/h1,4-5,10,13,15-16,27H,2-3,6-9,11-12,14,17H2/t21-/m1/s1
• InChIKey: AWPAYYHNAYJFRU-OAQYLSRUSA-N
• XLogP: 5.04
• TPSA: 47.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.49
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?

The IUPAC name of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine (CID 129158750) is 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine.

What is the SMILES notation for 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?

The canonical SMILES for 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine is FC(F)(F)c1cncc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1.

What is the InChIKey of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?

The InChIKey is AWPAYYHNAYJFRU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28F3N3O/c24-23(25,26)19-13-18(15-28-16-19)14-27-11-8-21(20-5-1-4-10-29-20)9-12-30-22(17-21)6-2-3-7-22/h1,4-5,10,13,15-16,27H,2-3,6-9,11-12,14,17H2/t21-/m1/s1.

What are the key properties of 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine?

2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine has a molecular weight of 419.49 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 129158750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).