4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid

C26H30FN3O5 — CID 59495721

IUPAC4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
SMILESCOCc1cc(-c2nc(-c3ccc(OCCCC(=O)O)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C26H30FN3O5/c1-17-6-3-4-12-30(17)22-10-8-19(14-20(22)16-33-2)26-28-25(29-35-26)18-9-11-23(21(27)15-18)34-13-5-7-24(31)32/h8-11,14-15,17H,3-7,12-13,16H2,1-2H3,(H,31,32)
InChIKeyANRPCVNGSHKLKB-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.31
Rot. Bonds10

About 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid

4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid (PubChem CID 59495721) has the molecular formula C26H30FN3O5 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
PubChem CID59495721
Molecular FormulaC26H30FN3O5
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid
SMILESCOCc1cc(-c2nc(-c3ccc(OCCCC(=O)O)c(F)c3)no2)ccc1N1CCCCC1C
InChIInChI=1S/C26H30FN3O5/c1-17-6-3-4-12-30(17)22-10-8-19(14-20(22)16-33-2)26-28-25(29-35-26)18-9-11-23(21(27)15-18)34-13-5-7-24(31)32/h8-11,14-15,17H,3-7,12-13,16H2,1-2H3,(H,31,32)
InChIKeyANRPCVNGSHKLKB-UHFFFAOYSA-N
XLogP5.31
TPSA97.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
The IUPAC name of 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid (CID 59495721) is 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid is COCc1cc(-c2nc(-c3ccc(OCCCC(=O)O)c(F)c3)no2)ccc1N1CCCCC1C.
What is the InChIKey of 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
The InChIKey is ANRPCVNGSHKLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O5/c1-17-6-3-4-12-30(17)22-10-8-19(14-20(22)16-33-2)26-28-25(29-35-26)18-9-11-23(21(27)15-18)34-13-5-7-24(31)32/h8-11,14-15,17H,3-7,12-13,16H2,1-2H3,(H,31,32).
What are the key properties of 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid?
4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid has a molecular weight of 483.54 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]butanoic acid is sourced from PubChem (CID 59495721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).