3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid

C25H34BrFNO3PS — CID 90218824

About 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid

3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218824) has the molecular formula C25H34BrFNO3PS and a molecular weight of 558.49 g/mol. Its IUPAC name is 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

• Compound Name: 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
• PubChem CID: 90218824
• Molecular Formula: C25H34BrFNO3PS
• Molecular Weight: 558.49 g/mol
• Exact Mass: 557.12
• IUPAC Name: 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
• SMILES: O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCC2)c(Br)c1
• InChI: InChI=1S/C25H34BrFNO3PS/c26-22-18-20(19-28-15-7-16-32(29,30)31)10-11-24(22)33-17-6-5-14-25(12-3-4-13-25)21-8-1-2-9-23(21)27/h1-2,8-11,18,28H,3-7,12-17,19H2,(H2,29,30,31)
• InChIKey: AKHZUHMQHQIIRO-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.49
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The IUPAC name of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218824) is 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

What is the SMILES notation for 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The canonical SMILES for 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccccc3F)CCCC2)c(Br)c1.

What is the InChIKey of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

The InChIKey is AKHZUHMQHQIIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrFNO3PS/c26-22-18-20(19-28-15-7-16-32(29,30)31)10-11-24(22)33-17-6-5-14-25(12-3-4-13-25)21-8-1-2-9-23(21)27/h1-2,8-11,18,28H,3-7,12-17,19H2,(H2,29,30,31).

What are the key properties of 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?

3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 558.49 g/mol, XLogP of 7.02, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-bromo-4-[4-[1-(2-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).