3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid

C22H26F2N2O3 — CID 121447404

IUPAC3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid
SMILESCCCOc1cccc(-c2cc(F)c(N3CCC(CCC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C22H26F2N2O3/c1-2-12-29-20-5-3-4-19(25-20)16-13-17(23)22(18(24)14-16)26-10-8-15(9-11-26)6-7-21(27)28/h3-5,13-15H,2,6-12H2,1H3,(H,27,28)
InChIKeyOQPDRZZQFDEYEM-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.90
Rot. Bonds8

About 3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid

3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid (PubChem CID 121447404) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid
PubChem CID121447404
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid
SMILESCCCOc1cccc(-c2cc(F)c(N3CCC(CCC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C22H26F2N2O3/c1-2-12-29-20-5-3-4-19(25-20)16-13-17(23)22(18(24)14-16)26-10-8-15(9-11-26)6-7-21(27)28/h3-5,13-15H,2,6-12H2,1H3,(H,27,28)
InChIKeyOQPDRZZQFDEYEM-UHFFFAOYSA-N
XLogP4.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid (CID 121447404) is 3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid is CCCOc1cccc(-c2cc(F)c(N3CCC(CCC(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid?
The InChIKey is OQPDRZZQFDEYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-2-12-29-20-5-3-4-19(25-20)16-13-17(23)22(18(24)14-16)26-10-8-15(9-11-26)6-7-21(27)28/h3-5,13-15H,2,6-12H2,1H3,(H,27,28).
What are the key properties of 3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid?
3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid has a molecular weight of 404.46 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,6-difluoro-4-(6-propoxy-2-pyridinyl)phenyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 121447404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).