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

C26H36BrFNO3PS — CID 90218719

IUPAC3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCCC2)c(Br)c1
InChIInChI=1S/C26H36BrFNO3PS/c27-24-19-21(20-29-16-6-17-33(30,31)32)7-12-25(24)34-18-5-4-15-26(13-2-1-3-14-26)22-8-10-23(28)11-9-22/h7-12,19,29H,1-6,13-18,20H2,(H2,30,31,32)
InChIKeyBKULSVDVXXEMCJ-UHFFFAOYSA-N
MW572.52 g/mol
LogP7.41
Rot. Bonds13

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

3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (PubChem CID 90218719) has the molecular formula C26H36BrFNO3PS and a molecular weight of 572.52 g/mol. Its IUPAC name is 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
PubChem CID90218719
Molecular FormulaC26H36BrFNO3PS
Molecular Weight572.52 g/mol
Exact Mass571.13
IUPAC Name3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCCC2)c(Br)c1
InChIInChI=1S/C26H36BrFNO3PS/c27-24-19-21(20-29-16-6-17-33(30,31)32)7-12-25(24)34-18-5-4-15-26(13-2-1-3-14-26)22-8-10-23(28)11-9-22/h7-12,19,29H,1-6,13-18,20H2,(H2,30,31,32)
InChIKeyBKULSVDVXXEMCJ-UHFFFAOYSA-N
XLogP7.41
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 57.41
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)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid (CID 90218719) is 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(SCCCCC2(c3ccc(F)cc3)CCCCC2)c(Br)c1.
What is the InChIKey of 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
The InChIKey is BKULSVDVXXEMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BrFNO3PS/c27-24-19-21(20-29-16-6-17-33(30,31)32)7-12-25(24)34-18-5-4-15-26(13-2-1-3-14-26)22-8-10-23(28)11-9-22/h7-12,19,29H,1-6,13-18,20H2,(H2,30,31,32).
What are the key properties of 3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid?
3-[[3-bromo-4-[4-[1-(4-fluorophenyl)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid has a molecular weight of 572.52 g/mol, XLogP of 7.41, 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)cyclohexyl]butylsulfanyl]phenyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).