2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid

C22H30FN3O4 — CID 44609437

IUPAC2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid
SMILESCC(C)c1noc(N2CCC(CCCOc3ccc(C(C)C(=O)O)c(F)c3)CC2)n1
InChIInChI=1S/C22H30FN3O4/c1-14(2)20-24-22(30-25-20)26-10-8-16(9-11-26)5-4-12-29-17-6-7-18(19(23)13-17)15(3)21(27)28/h6-7,13-16H,4-5,8-12H2,1-3H3,(H,27,28)
InChIKeyFCEKYSVAXRRFIZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.60
Rot. Bonds9

About 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid

2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid (PubChem CID 44609437) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid
PubChem CID44609437
Molecular FormulaC22H30FN3O4
Molecular Weight419.50 g/mol
Exact Mass419.22
IUPAC Name2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid
SMILESCC(C)c1noc(N2CCC(CCCOc3ccc(C(C)C(=O)O)c(F)c3)CC2)n1
InChIInChI=1S/C22H30FN3O4/c1-14(2)20-24-22(30-25-20)26-10-8-16(9-11-26)5-4-12-29-17-6-7-18(19(23)13-17)15(3)21(27)28/h6-7,13-16H,4-5,8-12H2,1-3H3,(H,27,28)
InChIKeyFCEKYSVAXRRFIZ-UHFFFAOYSA-N
XLogP4.60
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid?
The IUPAC name of 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid (CID 44609437) is 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid is CC(C)c1noc(N2CCC(CCCOc3ccc(C(C)C(=O)O)c(F)c3)CC2)n1.
What is the InChIKey of 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid?
The InChIKey is FCEKYSVAXRRFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-14(2)20-24-22(30-25-20)26-10-8-16(9-11-26)5-4-12-29-17-6-7-18(19(23)13-17)15(3)21(27)28/h6-7,13-16H,4-5,8-12H2,1-3H3,(H,27,28).
What are the key properties of 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid?
2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid has a molecular weight of 419.50 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 44609437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).