4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid

C23H20FN3O4 — CID 169271060

IUPAC4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C23H20FN3O4/c24-21-12-16(3-6-20(21)17-11-19(28)14-25-13-17)22(29)27-9-7-26(8-10-27)18-4-1-15(2-5-18)23(30)31/h1-6,11-14,28H,7-10H2,(H,30,31)
InChIKeyJXJMMJLLZJQAHQ-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.25
Rot. Bonds4

About 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid

4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid (PubChem CID 169271060) has the molecular formula C23H20FN3O4 and a molecular weight of 421.43 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid
PubChem CID169271060
Molecular FormulaC23H20FN3O4
Molecular Weight421.43 g/mol
Exact Mass421.14
IUPAC Name4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1
InChIInChI=1S/C23H20FN3O4/c24-21-12-16(3-6-20(21)17-11-19(28)14-25-13-17)22(29)27-9-7-26(8-10-27)18-4-1-15(2-5-18)23(30)31/h1-6,11-14,28H,7-10H2,(H,30,31)
InChIKeyJXJMMJLLZJQAHQ-UHFFFAOYSA-N
XLogP3.25
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic 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-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid (CID 169271060) is 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(C(=O)c3ccc(-c4cncc(O)c4)c(F)c3)CC2)cc1.
What is the InChIKey of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid?
The InChIKey is JXJMMJLLZJQAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O4/c24-21-12-16(3-6-20(21)17-11-19(28)14-25-13-17)22(29)27-9-7-26(8-10-27)18-4-1-15(2-5-18)23(30)31/h1-6,11-14,28H,7-10H2,(H,30,31).
What are the key properties of 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid?
4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid has a molecular weight of 421.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-4-(5-hydroxy-3-pyridinyl)benzoyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 169271060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).