5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine

C25H28F6N2O — CID 153177049

About 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine

5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine (PubChem CID 153177049) has the molecular formula C25H28F6N2O and a molecular weight of 486.50 g/mol. Its IUPAC name is 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine
• PubChem CID: 153177049
• Molecular Formula: C25H28F6N2O
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.21
• IUPAC Name: 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine
• SMILES: FC(F)(F)c1cc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1C(F)(F)F
• InChI: InChI=1S/C25H28F6N2O/c26-24(27,28)19-15-18(16-33-21(19)25(29,30)31)7-1-3-9-22(20-8-2-6-13-32-20)12-14-34-23(17-22)10-4-5-11-23/h2,6,8,13,15-16H,1,3-5,7,9-12,14,17H2
• InChIKey: WFJZQXUSURONPN-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine?

The IUPAC name of 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine (CID 153177049) is 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine.

What is the SMILES notation for 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine?

The canonical SMILES for 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine is FC(F)(F)c1cc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1C(F)(F)F.

What is the InChIKey of 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine?

The InChIKey is WFJZQXUSURONPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F6N2O/c26-24(27,28)19-15-18(16-33-21(19)25(29,30)31)7-1-3-9-22(20-8-2-6-13-32-20)12-14-34-23(17-22)10-4-5-11-23/h2,6,8,13,15-16H,1,3-5,7,9-12,14,17H2.

What are the key properties of 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine?

5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine has a molecular weight of 486.50 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-2,3-bis(trifluoromethyl)pyridine is sourced from PubChem (CID 153177049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).