3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane

C₂₉H₃₈FN₅OS — CID 142573384

About 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane

3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 142573384) has the molecular formula C₂₉H₃₈FN₅OS and a molecular weight of 523.72 g/mol. Its IUPAC name is 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
• PubChem CID: 142573384
• Molecular Formula: C₂₉H₃₈FN₅OS
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.28
• IUPAC Name: 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
• SMILES: Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2OCCF)CC3)nnc1-c1ccccc1
• InChI: InChI=1S/C29H38FN5OS/c1-33-27(24-8-3-2-4-9-24)31-32-28(33)37-23-7-17-34-18-12-29(13-19-34)14-20-35(21-15-29)25-10-5-6-11-26(25)36-22-16-30/h2-6,8-11H,7,12-23H2,1H3
• InChIKey: GZPSXBZOGITRGD-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 46.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The IUPAC name of 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane (CID 142573384) is 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane.

What is the SMILES notation for 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The canonical SMILES for 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is Cn1c(SCCCN2CCC3(CC2)CCN(c2ccccc2OCCF)CC3)nnc1-c1ccccc1.

What is the InChIKey of 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

The InChIKey is GZPSXBZOGITRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5OS/c1-33-27(24-8-3-2-4-9-24)31-32-28(33)37-23-7-17-34-18-12-29(13-19-34)14-20-35(21-15-29)25-10-5-6-11-26(25)36-22-16-30/h2-6,8-11H,7,12-23H2,1H3.

What are the key properties of 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane?

3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 523.72 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-fluoroethoxy)phenyl]-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 142573384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 142573384 — identifiers, structure, computed properties (public domain)

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