3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid

C23H29F3N2O3 — CID 59384422

IUPAC3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(N)CC(=O)O)nc2)cc1C(F)(F)F
InChIInChI=1S/C23H29F3N2O3/c1-2-3-4-5-6-7-12-31-21-11-9-16(13-18(21)23(24,25)26)17-8-10-20(28-15-17)19(27)14-22(29)30/h8-11,13,15,19H,2-7,12,14,27H2,1H3,(H,29,30)
InChIKeyPJAFTVCCYUAZKN-UHFFFAOYSA-N
MW438.49 g/mol
LogP5.98
Rot. Bonds12

About 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid

3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (PubChem CID 59384422) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
PubChem CID59384422
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(C(N)CC(=O)O)nc2)cc1C(F)(F)F
InChIInChI=1S/C23H29F3N2O3/c1-2-3-4-5-6-7-12-31-21-11-9-16(13-18(21)23(24,25)26)17-8-10-20(28-15-17)19(27)14-22(29)30/h8-11,13,15,19H,2-7,12,14,27H2,1H3,(H,29,30)
InChIKeyPJAFTVCCYUAZKN-UHFFFAOYSA-N
XLogP5.98
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.49
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic 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 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid (CID 59384422) is 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is CCCCCCCCOc1ccc(-c2ccc(C(N)CC(=O)O)nc2)cc1C(F)(F)F.
What is the InChIKey of 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
The InChIKey is PJAFTVCCYUAZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c1-2-3-4-5-6-7-12-31-21-11-9-16(13-18(21)23(24,25)26)17-8-10-20(28-15-17)19(27)14-22(29)30/h8-11,13,15,19H,2-7,12,14,27H2,1H3,(H,29,30).
What are the key properties of 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid?
3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid has a molecular weight of 438.49 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 59384422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).