3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid

C23H29F3NO4PS — CID 90218489

About 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid

3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218489) has the molecular formula C23H29F3NO4PS and a molecular weight of 503.52 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
• PubChem CID: 90218489
• Molecular Formula: C23H29F3NO4PS
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.15
• IUPAC Name: 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
• SMILES: O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)COC2)cc1F
• InChI: InChI=1S/C23H29F3NO4PS/c24-19-6-4-18(5-7-19)23(15-31-16-23)8-1-2-11-33-22-13-20(25)17(12-21(22)26)14-27-9-3-10-32(28,29)30/h4-7,12-13,27H,1-3,8-11,14-16H2,(H2,28,29,30)
• InChIKey: TVUGIJIDQKLVFY-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 78.79 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	503.52
LogP ≤ 5	4.99
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-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The IUPAC name of 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218489) is 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

What is the SMILES notation for 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The canonical SMILES for 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(SCCCCC2(c3ccc(F)cc3)COC2)cc1F.

What is the InChIKey of 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The InChIKey is TVUGIJIDQKLVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3NO4PS/c24-19-6-4-18(5-7-19)23(15-31-16-23)8-1-2-11-33-22-13-20(25)17(12-21(22)26)14-27-9-3-10-32(28,29)30/h4-7,12-13,27H,1-3,8-11,14-16H2,(H2,28,29,30).

What are the key properties of 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 503.52 g/mol, XLogP of 4.99, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,5-difluoro-4-[4-[3-(4-fluorophenyl)oxetan-3-yl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).