4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C23H23FN4O4 — CID 25255167

IUPAC4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC(=O)Nc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C23H23FN4O4/c1-13-5-3-4-10-28(13)20-9-7-16(12-19(20)25-14(2)29)22-26-21(27-32-22)15-6-8-17(23(30)31)18(24)11-15/h6-9,11-13H,3-5,10H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyHGWUQUQSCWFXLE-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.58
Rot. Bonds5

About 4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 25255167) has the molecular formula C23H23FN4O4 and a molecular weight of 438.46 g/mol. Its IUPAC name is 4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID25255167
Molecular FormulaC23H23FN4O4
Molecular Weight438.46 g/mol
Exact Mass438.17
IUPAC Name4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC(=O)Nc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C23H23FN4O4/c1-13-5-3-4-10-28(13)20-9-7-16(12-19(20)25-14(2)29)22-26-21(27-32-22)15-6-8-17(23(30)31)18(24)11-15/h6-9,11-13H,3-5,10H2,1-2H3,(H,25,29)(H,30,31)
InChIKeyHGWUQUQSCWFXLE-UHFFFAOYSA-N
XLogP4.58
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 25255167) is 4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is CC(=O)Nc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1N1CCCCC1C.
What is the InChIKey of 4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is HGWUQUQSCWFXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O4/c1-13-5-3-4-10-28(13)20-9-7-16(12-19(20)25-14(2)29)22-26-21(27-32-22)15-6-8-17(23(30)31)18(24)11-15/h6-9,11-13H,3-5,10H2,1-2H3,(H,25,29)(H,30,31).
What are the key properties of 4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 438.46 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-acetamido-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 25255167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).