4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid

C23H21F3N2O3 — CID 138532479

IUPAC4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCOCCCCc1cnc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H21F3N2O3/c1-31-13-3-2-4-19-14-27-20(15-9-11-18(12-10-15)23(24,25)26)21(28-19)16-5-7-17(8-6-16)22(29)30/h5-12,14H,2-4,13H2,1H3,(H,29,30)
InChIKeyUNSREXZKSLFWCF-UHFFFAOYSA-N
MW430.43 g/mol
LogP5.50
Rot. Bonds8

About 4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid

4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (PubChem CID 138532479) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
PubChem CID138532479
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid
SMILESCOCCCCc1cnc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C23H21F3N2O3/c1-31-13-3-2-4-19-14-27-20(15-9-11-18(12-10-15)23(24,25)26)21(28-19)16-5-7-17(8-6-16)22(29)30/h5-12,14H,2-4,13H2,1H3,(H,29,30)
InChIKeyUNSREXZKSLFWCF-UHFFFAOYSA-N
XLogP5.50
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid (CID 138532479) is 4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is COCCCCc1cnc(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
The InChIKey is UNSREXZKSLFWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c1-31-13-3-2-4-19-14-27-20(15-9-11-18(12-10-15)23(24,25)26)21(28-19)16-5-7-17(8-6-16)22(29)30/h5-12,14H,2-4,13H2,1H3,(H,29,30).
What are the key properties of 4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid?
4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid has a molecular weight of 430.43 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methoxybutyl)-3-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 138532479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).