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

C21H29F2N2O3P — CID 78322975

IUPAC3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCCc2ccc(F)cc2)cn1
InChIInChI=1S/C21H29F2N2O3P/c22-19-10-8-17(9-11-19)6-3-1-2-4-7-18-15-25-20(14-21(18)23)16-24-12-5-13-29(26,27)28/h8-11,14-15,24H,1-7,12-13,16H2,(H2,26,27,28)
InChIKeyCVOPSBIIGLJAMF-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.36
Rot. Bonds13

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

3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 78322975) has the molecular formula C21H29F2N2O3P and a molecular weight of 426.44 g/mol. Its IUPAC name is 3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID78322975
Molecular FormulaC21H29F2N2O3P
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid
SMILESO=P(O)(O)CCCNCc1cc(F)c(CCCCCCc2ccc(F)cc2)cn1
InChIInChI=1S/C21H29F2N2O3P/c22-19-10-8-17(9-11-19)6-3-1-2-4-7-18-15-25-20(14-21(18)23)16-24-12-5-13-29(26,27)28/h8-11,14-15,24H,1-7,12-13,16H2,(H2,26,27,28)
InChIKeyCVOPSBIIGLJAMF-UHFFFAOYSA-N
XLogP4.36
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.36
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-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid (CID 78322975) is 3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid is O=P(O)(O)CCCNCc1cc(F)c(CCCCCCc2ccc(F)cc2)cn1.
What is the InChIKey of 3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is CVOPSBIIGLJAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N2O3P/c22-19-10-8-17(9-11-19)6-3-1-2-4-7-18-15-25-20(14-21(18)23)16-24-12-5-13-29(26,27)28/h8-11,14-15,24H,1-7,12-13,16H2,(H2,26,27,28).
What are the key properties of 3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 426.44 g/mol, XLogP of 4.36, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-5-[6-(4-fluorophenyl)hexyl]-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 78322975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).