4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C28H25F9N4O2S2 — CID 154271995

About 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 154271995) has the molecular formula C28H25F9N4O2S2 and a molecular weight of 684.65 g/mol. Its IUPAC name is 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 154271995
• Molecular Formula: C28H25F9N4O2S2
• Molecular Weight: 684.65 g/mol
• Exact Mass: 684.13
• IUPAC Name: 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(OCCCCSCCCC(F)(F)C(F)(F)F)c(F)c3)C2=S)c1C(F)(F)F
• InChI: InChI=1S/C28H25F9N4O2S2/c29-18-15-17(5-6-21(18)43-12-1-2-13-45-14-4-10-26(30,31)28(35,36)37)41-24(44)40(23(42)25(41)8-3-9-25)20-7-11-39-19(16-38)22(20)27(32,33)34/h5-7,11,15H,1-4,8-10,12-14H2
• InChIKey: GFZSQBLDKJGOJR-UHFFFAOYSA-N
• XLogP: 8.04
• TPSA: 69.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.65
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 154271995) is 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1nccc(N2C(=O)C3(CCC3)N(c3ccc(OCCCCSCCCC(F)(F)C(F)(F)F)c(F)c3)C2=S)c1C(F)(F)F.

What is the InChIKey of 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is GFZSQBLDKJGOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F9N4O2S2/c29-18-15-17(5-6-21(18)43-12-1-2-13-45-14-4-10-26(30,31)28(35,36)37)41-24(44)40(23(42)25(41)8-3-9-25)20-7-11-39-19(16-38)22(20)27(32,33)34/h5-7,11,15H,1-4,8-10,12-14H2.

What are the key properties of 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 684.65 g/mol, XLogP of 8.04, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-fluoro-4-[4-(4,4,5,5,5-pentafluoropentylsulfanyl)butoxy]phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 154271995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).