4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol

C25H30F3NO3 — CID 161104243

About 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol

4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol (PubChem CID 161104243) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol.

Molecular Properties

• Compound Name: 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol
• PubChem CID: 161104243
• Molecular Formula: C25H30F3NO3
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.22
• IUPAC Name: 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol
• SMILES: Oc1ccc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)c(OC(F)(F)F)c1
• InChI: InChI=1S/C25H30F3NO3/c26-25(27,28)32-21-17-20(30)10-9-19(21)7-1-3-11-23(22-8-2-6-15-29-22)14-16-31-24(18-23)12-4-5-13-24/h2,6,8-10,15,17,30H,1,3-5,7,11-14,16,18H2
• InChIKey: UIVJDNDNBROYMY-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	6.46
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 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol?

The IUPAC name of 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol (CID 161104243) is 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol.

What is the SMILES notation for 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol?

The canonical SMILES for 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol is Oc1ccc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)c(OC(F)(F)F)c1.

What is the InChIKey of 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol?

The InChIKey is UIVJDNDNBROYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO3/c26-25(27,28)32-21-17-20(30)10-9-19(21)7-1-3-11-23(22-8-2-6-15-29-22)14-16-31-24(18-23)12-4-5-13-24/h2,6,8-10,15,17,30H,1,3-5,7,11-14,16,18H2.

What are the key properties of 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol?

4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol has a molecular weight of 449.51 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]-3-(trifluoromethoxy)phenol is sourced from PubChem (CID 161104243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).