3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid

C29H31F3N2O5 — CID 59729446

IUPAC3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C29H31F3N2O5/c1-2-3-4-5-6-25(38-23-12-7-20(8-13-23)28(37)33-18-17-27(35)36)21-9-16-26(34-19-21)39-24-14-10-22(11-15-24)29(30,31)32/h7-16,19,25H,2-6,17-18H2,1H3,(H,33,37)(H,35,36)
InChIKeyUXQAJWBJQIOKRQ-UHFFFAOYSA-N
MW544.57 g/mol
LogP7.19
Rot. Bonds14

About 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid

3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid (PubChem CID 59729446) has the molecular formula C29H31F3N2O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid
PubChem CID59729446
Molecular FormulaC29H31F3N2O5
Molecular Weight544.57 g/mol
Exact Mass544.22
IUPAC Name3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C29H31F3N2O5/c1-2-3-4-5-6-25(38-23-12-7-20(8-13-23)28(37)33-18-17-27(35)36)21-9-16-26(34-19-21)39-24-14-10-22(11-15-24)29(30,31)32/h7-16,19,25H,2-6,17-18H2,1H3,(H,33,37)(H,35,36)
InChIKeyUXQAJWBJQIOKRQ-UHFFFAOYSA-N
XLogP7.19
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]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-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid (CID 59729446) is 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid is CCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid?
The InChIKey is UXQAJWBJQIOKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N2O5/c1-2-3-4-5-6-25(38-23-12-7-20(8-13-23)28(37)33-18-17-27(35)36)21-9-16-26(34-19-21)39-24-14-10-22(11-15-24)29(30,31)32/h7-16,19,25H,2-6,17-18H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid?
3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid has a molecular weight of 544.57 g/mol, XLogP of 7.19, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]heptoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59729446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).