3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid

C21H30FN2O3P — CID 78322976

IUPAC3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(CCCCCCc2ccc(F)cc2)cn1
InChIInChI=1S/C21H30FN2O3P/c22-20-11-8-18(9-12-20)6-3-1-2-4-7-19-10-13-21(24-16-19)17-23-14-5-15-28(25,26)27/h8-13,16,23H,1-7,14-15,17H2,(H2,25,26,27)
InChIKeyXSBWPLPZQHEIMY-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.22
Rot. Bonds13

About 3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid

3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 78322976) has the molecular formula C21H30FN2O3P and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID78322976
Molecular FormulaC21H30FN2O3P
Molecular Weight408.45 g/mol
Exact Mass408.20
IUPAC Name3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1ccc(CCCCCCc2ccc(F)cc2)cn1
InChIInChI=1S/C21H30FN2O3P/c22-20-11-8-18(9-12-20)6-3-1-2-4-7-19-10-13-21(24-16-19)17-23-14-5-15-28(25,26)27/h8-13,16,23H,1-7,14-15,17H2,(H2,25,26,27)
InChIKeyXSBWPLPZQHEIMY-UHFFFAOYSA-N
XLogP4.22
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.22
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-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 78322976) is 3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1ccc(CCCCCCc2ccc(F)cc2)cn1.
What is the InChIKey of 3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is XSBWPLPZQHEIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN2O3P/c22-20-11-8-18(9-12-20)6-3-1-2-4-7-19-10-13-21(24-16-19)17-23-14-5-15-28(25,26)27/h8-13,16,23H,1-7,14-15,17H2,(H2,25,26,27).
What are the key properties of 3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 408.45 g/mol, XLogP of 4.22, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78322976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).