3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid

C22H32FN2O3PS — CID 90218668

IUPAC3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)nc1)c1ccc(F)cc1
InChIInChI=1S/C22H32FN2O3PS/c1-22(2,18-6-8-19(23)9-7-18)12-3-4-15-30-21-11-10-20(25-17-21)16-24-13-5-14-29(26,27)28/h6-11,17,24H,3-5,12-16H2,1-2H3,(H2,26,27,28)
InChIKeyYLMSLEIUWPGYDC-UHFFFAOYSA-N
MW454.55 g/mol
LogP5.12
Rot. Bonds13

About 3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid

3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid (PubChem CID 90218668) has the molecular formula C22H32FN2O3PS and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid.

Molecular Properties

Compound Name3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
PubChem CID90218668
Molecular FormulaC22H32FN2O3PS
Molecular Weight454.55 g/mol
Exact Mass454.19
IUPAC Name3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid
SMILESCC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)nc1)c1ccc(F)cc1
InChIInChI=1S/C22H32FN2O3PS/c1-22(2,18-6-8-19(23)9-7-18)12-3-4-15-30-21-11-10-20(25-17-21)16-24-13-5-14-29(26,27)28/h6-11,17,24H,3-5,12-16H2,1-2H3,(H2,26,27,28)
InChIKeyYLMSLEIUWPGYDC-UHFFFAOYSA-N
XLogP5.12
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?
The IUPAC name of 3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid (CID 90218668) is 3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid.
What is the SMILES notation for 3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?
The canonical SMILES for 3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid is CC(C)(CCCCSc1ccc(CNCCCP(=O)(O)O)nc1)c1ccc(F)cc1.
What is the InChIKey of 3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?
The InChIKey is YLMSLEIUWPGYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN2O3PS/c1-22(2,18-6-8-19(23)9-7-18)12-3-4-15-30-21-11-10-20(25-17-21)16-24-13-5-14-29(26,27)28/h6-11,17,24H,3-5,12-16H2,1-2H3,(H2,26,27,28).
What are the key properties of 3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid?
3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid has a molecular weight of 454.55 g/mol, XLogP of 5.12, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[5-(4-fluorophenyl)-5-methylhexyl]sulfanyl-2-pyridinyl]methylamino]propylphosphonic acid is sourced from PubChem (CID 90218668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).