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

C25H34BrFNO3PS — CID 90218508

IUPAC3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCC2)c(Br)c1
InChIInChI=1S/C25H34BrFNO3PS/c26-23-18-20(19-28-15-5-16-32(29,30)31)6-11-24(23)33-17-4-3-14-25(12-1-2-13-25)21-7-9-22(27)10-8-21/h6-11,18,28H,1-5,12-17,19H2,(H2,29,30,31)
InChIKeyHKNRHTDSDXRNGQ-UHFFFAOYSA-N
MW558.49 g/mol
LogP7.02
Rot. Bonds13

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

3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218508) has the molecular formula C25H34BrFNO3PS and a molecular weight of 558.49 g/mol. Its IUPAC name is 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
PubChem CID90218508
Molecular FormulaC25H34BrFNO3PS
Molecular Weight558.49 g/mol
Exact Mass557.12
IUPAC Name3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCC2)c(Br)c1
InChIInChI=1S/C25H34BrFNO3PS/c26-23-18-20(19-28-15-5-16-32(29,30)31)6-11-24(23)33-17-4-3-14-25(12-1-2-13-25)21-7-9-22(27)10-8-21/h6-11,18,28H,1-5,12-17,19H2,(H2,29,30,31)
InChIKeyHKNRHTDSDXRNGQ-UHFFFAOYSA-N
XLogP7.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 57.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218508) is 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCC2)c(Br)c1.
What is the InChIKey of 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is HKNRHTDSDXRNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrFNO3PS/c26-23-18-20(19-28-15-5-16-32(29,30)31)6-11-24(23)33-17-4-3-14-25(12-1-2-13-25)21-7-9-22(27)10-8-21/h6-11,18,28H,1-5,12-17,19H2,(H2,29,30,31).
What are the key properties of 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
3-[[3-bromo-4-[4-[1-(4-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-(4-fluorophenyl)cyclopentyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).