3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid

C21H23F2NO3 — CID 23136539

IUPAC3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2ccccc2N2CCCCC2)c(F)c1
InChIInChI=1S/C21H23F2NO3/c22-17-12-15(8-9-20(25)26)13-18(23)21(17)27-14-16-6-2-3-7-19(16)24-10-4-1-5-11-24/h2-3,6-7,12-13H,1,4-5,8-11,14H2,(H,25,26)
InChIKeyZJMNQIFUZMEYDI-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.55
Rot. Bonds7

About 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid

3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 23136539) has the molecular formula C21H23F2NO3 and a molecular weight of 375.42 g/mol. Its IUPAC name is 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid
PubChem CID23136539
Molecular FormulaC21H23F2NO3
Molecular Weight375.42 g/mol
Exact Mass375.16
IUPAC Name3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1cc(F)c(OCc2ccccc2N2CCCCC2)c(F)c1
InChIInChI=1S/C21H23F2NO3/c22-17-12-15(8-9-20(25)26)13-18(23)21(17)27-14-16-6-2-3-7-19(16)24-10-4-1-5-11-24/h2-3,6-7,12-13H,1,4-5,8-11,14H2,(H,25,26)
InChIKeyZJMNQIFUZMEYDI-UHFFFAOYSA-N
XLogP4.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid (CID 23136539) is 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid is O=C(O)CCc1cc(F)c(OCc2ccccc2N2CCCCC2)c(F)c1.
What is the InChIKey of 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is ZJMNQIFUZMEYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO3/c22-17-12-15(8-9-20(25)26)13-18(23)21(17)27-14-16-6-2-3-7-19(16)24-10-4-1-5-11-24/h2-3,6-7,12-13H,1,4-5,8-11,14H2,(H,25,26).
What are the key properties of 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid?
3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 375.42 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-difluoro-4-[(2-piperidin-1-ylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 23136539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).