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

C24H25FN4O4 — CID 59495811

IUPAC4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC(=O)NCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C24H25FN4O4/c1-14-5-3-4-10-29(14)21-9-7-17(11-18(21)13-26-15(2)30)23-27-22(28-33-23)16-6-8-19(24(31)32)20(25)12-16/h6-9,11-12,14H,3-5,10,13H2,1-2H3,(H,26,30)(H,31,32)
InChIKeyGFWMTHGACYZEND-UHFFFAOYSA-N
MW452.49 g/mol
LogP4.26
Rot. Bonds6

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

4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 59495811) has the molecular formula C24H25FN4O4 and a molecular weight of 452.49 g/mol. Its IUPAC name is 4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID59495811
Molecular FormulaC24H25FN4O4
Molecular Weight452.49 g/mol
Exact Mass452.19
IUPAC Name4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC(=O)NCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C24H25FN4O4/c1-14-5-3-4-10-29(14)21-9-7-17(11-18(21)13-26-15(2)30)23-27-22(28-33-23)16-6-8-19(24(31)32)20(25)12-16/h6-9,11-12,14H,3-5,10,13H2,1-2H3,(H,26,30)(H,31,32)
InChIKeyGFWMTHGACYZEND-UHFFFAOYSA-N
XLogP4.26
TPSA108.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 59495811) is 4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is CC(=O)NCc1cc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)ccc1N1CCCCC1C.
What is the InChIKey of 4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is GFWMTHGACYZEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O4/c1-14-5-3-4-10-29(14)21-9-7-17(11-18(21)13-26-15(2)30)23-27-22(28-33-23)16-6-8-19(24(31)32)20(25)12-16/h6-9,11-12,14H,3-5,10,13H2,1-2H3,(H,26,30)(H,31,32).
What are the key properties of 4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 452.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-(acetamidomethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 59495811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).