3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid

C30H29F3N2O6S — CID 54214654

About 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid

3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid (PubChem CID 54214654) has the molecular formula C30H29F3N2O6S and a molecular weight of 602.63 g/mol. Its IUPAC name is 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid
• PubChem CID: 54214654
• Molecular Formula: C30H29F3N2O6S
• Molecular Weight: 602.63 g/mol
• Exact Mass: 602.17
• IUPAC Name: 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid
• SMILES: COc1ccc(C=CCCCCOc2ccc(C#Cc3cccc(NS(=O)(=O)C(F)(F)F)c3)nc2CCC(=O)O)cc1
• InChI: InChI=1S/C30H29F3N2O6S/c1-40-26-15-11-22(12-16-26)7-4-2-3-5-20-41-28-18-14-24(34-27(28)17-19-29(36)37)13-10-23-8-6-9-25(21-23)35-42(38,39)30(31,32)33/h4,6-9,11-12,14-16,18,21,35H,2-3,5,17,19-20H2,1H3,(H,36,37)
• InChIKey: PYHTXEVCFFVIDL-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 114.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid?

The IUPAC name of 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid (CID 54214654) is 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid?

The canonical SMILES for 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid is COc1ccc(C=CCCCCOc2ccc(C#Cc3cccc(NS(=O)(=O)C(F)(F)F)c3)nc2CCC(=O)O)cc1.

What is the InChIKey of 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid?

The InChIKey is PYHTXEVCFFVIDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O6S/c1-40-26-15-11-22(12-16-26)7-4-2-3-5-20-41-28-18-14-24(34-27(28)17-19-29(36)37)13-10-23-8-6-9-25(21-23)35-42(38,39)30(31,32)33/h4,6-9,11-12,14-16,18,21,35H,2-3,5,17,19-20H2,1H3,(H,36,37).

What are the key properties of 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid?

3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid has a molecular weight of 602.63 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[6-(4-methoxyphenyl)hex-5-enoxy]-6-[2-[3-(trifluoromethylsulfonylamino)phenyl]ethynyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 54214654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).