4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid

C23H29F3N2O4S — CID 10005641

IUPAC4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid
SMILESO=C(O)CCC(CCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)CCCc1cccnc1
InChIInChI=1S/C23H29F3N2O4S/c24-23(25,26)20-10-12-21(13-11-20)33(31,32)28-16-2-1-5-18(9-14-22(29)30)6-3-7-19-8-4-15-27-17-19/h4,8,10-13,15,17-18,28H,1-3,5-7,9,14,16H2,(H,29,30)
InChIKeyZELQCTQPUZUIFX-UHFFFAOYSA-N
MW486.56 g/mol
LogP5.05
Rot. Bonds14

About 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid

4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid (PubChem CID 10005641) has the molecular formula C23H29F3N2O4S and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid.

Molecular Properties

Compound Name4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid
PubChem CID10005641
Molecular FormulaC23H29F3N2O4S
Molecular Weight486.56 g/mol
Exact Mass486.18
IUPAC Name4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid
SMILESO=C(O)CCC(CCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)CCCc1cccnc1
InChIInChI=1S/C23H29F3N2O4S/c24-23(25,26)20-10-12-21(13-11-20)33(31,32)28-16-2-1-5-18(9-14-22(29)30)6-3-7-19-8-4-15-27-17-19/h4,8,10-13,15,17-18,28H,1-3,5-7,9,14,16H2,(H,29,30)
InChIKeyZELQCTQPUZUIFX-UHFFFAOYSA-N
XLogP5.05
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid?
The IUPAC name of 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid (CID 10005641) is 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid.
What is the SMILES notation for 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid?
The canonical SMILES for 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid is O=C(O)CCC(CCCCNS(=O)(=O)c1ccc(C(F)(F)F)cc1)CCCc1cccnc1.
What is the InChIKey of 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid?
The InChIKey is ZELQCTQPUZUIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O4S/c24-23(25,26)20-10-12-21(13-11-20)33(31,32)28-16-2-1-5-18(9-14-22(29)30)6-3-7-19-8-4-15-27-17-19/h4,8,10-13,15,17-18,28H,1-3,5-7,9,14,16H2,(H,29,30).
What are the key properties of 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid?
4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid has a molecular weight of 486.56 g/mol, XLogP of 5.05, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-pyridin-3-ylpropyl)-8-[[4-(trifluoromethyl)phenyl]sulfonylamino]octanoic acid is sourced from PubChem (CID 10005641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).