3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

C25H36FN2O3PS — CID 90218606

About 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid

3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218606) has the molecular formula C25H36FN2O3PS and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
• PubChem CID: 90218606
• Molecular Formula: C25H36FN2O3PS
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.22
• IUPAC Name: 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid
• SMILES: O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCCC2)cn1
• InChI: InChI=1S/C25H36FN2O3PS/c26-24-10-3-2-9-23(24)25(13-4-1-5-14-25)15-6-7-18-33-22-12-11-21(28-20-22)19-27-16-8-17-32(29,30)31/h2-3,9-12,20,27H,1,4-8,13-19H2,(H2,29,30,31)
• InChIKey: UNIDNRHMYOXRFH-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 82.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?

The IUPAC name of 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218606) is 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid.

What is the SMILES notation for 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?

The canonical SMILES for 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCCC2)cn1.

What is the InChIKey of 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?

The InChIKey is UNIDNRHMYOXRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN2O3PS/c26-24-10-3-2-9-23(24)25(13-4-1-5-14-25)15-6-7-18-33-22-12-11-21(28-20-22)19-27-16-8-17-32(29,30)31/h2-3,9-12,20,27H,1,4-8,13-19H2,(H2,29,30,31).

What are the key properties of 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid?

3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 494.61 g/mol, XLogP of 6.04, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-[1-(2-fluorophenyl)cyclohexyl]butylsulfanyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).