3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid

C21H24F2N2O3 — CID 121447283

IUPAC3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid
SMILESCCOc1cccc(-c2cc(F)c(N3CCC(CCC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H24F2N2O3/c1-2-28-19-5-3-4-18(24-19)15-12-16(22)21(17(23)13-15)25-10-8-14(9-11-25)6-7-20(26)27/h3-5,12-14H,2,6-11H2,1H3,(H,26,27)
InChIKeyKXZWJUSSQVPBGD-UHFFFAOYSA-N
MW390.43 g/mol
LogP4.51
Rot. Bonds7

About 3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid

3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid (PubChem CID 121447283) has the molecular formula C21H24F2N2O3 and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid
PubChem CID121447283
Molecular FormulaC21H24F2N2O3
Molecular Weight390.43 g/mol
Exact Mass390.18
IUPAC Name3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid
SMILESCCOc1cccc(-c2cc(F)c(N3CCC(CCC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C21H24F2N2O3/c1-2-28-19-5-3-4-18(24-19)15-12-16(22)21(17(23)13-15)25-10-8-14(9-11-25)6-7-20(26)27/h3-5,12-14H,2,6-11H2,1H3,(H,26,27)
InChIKeyKXZWJUSSQVPBGD-UHFFFAOYSA-N
XLogP4.51
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid (CID 121447283) is 3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid is CCOc1cccc(-c2cc(F)c(N3CCC(CCC(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid?
The InChIKey is KXZWJUSSQVPBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O3/c1-2-28-19-5-3-4-18(24-19)15-12-16(22)21(17(23)13-15)25-10-8-14(9-11-25)6-7-20(26)27/h3-5,12-14H,2,6-11H2,1H3,(H,26,27).
What are the key properties of 3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid?
3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid has a molecular weight of 390.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(6-ethoxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 121447283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).