2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

C23H28F3NOS — CID 159168037

About 2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine

2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (PubChem CID 159168037) has the molecular formula C23H28F3NOS and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.

Molecular Properties

• Compound Name: 2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
• PubChem CID: 159168037
• Molecular Formula: C23H28F3NOS
• Molecular Weight: 423.54 g/mol
• Exact Mass: 423.18
• IUPAC Name: 2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine
• SMILES: FC(F)(F)c1ccsc1CCCCC1(c2ccccn2)CCOC2(CCCC2)C1
• InChI: InChI=1S/C23H28F3NOS/c24-23(25,26)18-9-16-29-19(18)7-1-3-10-21(20-8-2-6-14-27-20)13-15-28-22(17-21)11-4-5-12-22/h2,6,8-9,14,16H,1,3-5,7,10-13,15,17H2
• InChIKey: MOGSDUKMBYDMPW-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.54
LogP ≤ 5	6.94
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 2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine?

The IUPAC name of 2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine (CID 159168037) is 2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine.

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

The canonical SMILES for 2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is FC(F)(F)c1ccsc1CCCCC1(c2ccccn2)CCOC2(CCCC2)C1.

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

The InChIKey is MOGSDUKMBYDMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NOS/c24-23(25,26)18-9-16-29-19(18)7-1-3-10-21(20-8-2-6-14-27-20)13-15-28-22(17-21)11-4-5-12-22/h2,6,8-9,14,16H,1,3-5,7,10-13,15,17H2.

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

2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine has a molecular weight of 423.54 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-[3-(trifluoromethyl)thiophen-2-yl]butyl]-6-oxaspiro[4.5]decan-9-yl]pyridine is sourced from PubChem (CID 159168037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).