2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid

C23H26F2N2O3 — CID 121446983

IUPAC2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccc(OCC4CCC4)n3)cc2F)CC1
InChIInChI=1S/C23H26F2N2O3/c24-18-12-17(20-5-2-6-21(26-20)30-14-16-3-1-4-16)13-19(25)23(18)27-9-7-15(8-10-27)11-22(28)29/h2,5-6,12-13,15-16H,1,3-4,7-11,14H2,(H,28,29)
InChIKeyGEJOKTNOVZGNGC-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.90
Rot. Bonds7

About 2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid

2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121446983) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121446983
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccc(OCC4CCC4)n3)cc2F)CC1
InChIInChI=1S/C23H26F2N2O3/c24-18-12-17(20-5-2-6-21(26-20)30-14-16-3-1-4-16)13-19(25)23(18)27-9-7-15(8-10-27)11-22(28)29/h2,5-6,12-13,15-16H,1,3-4,7-11,14H2,(H,28,29)
InChIKeyGEJOKTNOVZGNGC-UHFFFAOYSA-N
XLogP4.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121446983) is 2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cccc(OCC4CCC4)n3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is GEJOKTNOVZGNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c24-18-12-17(20-5-2-6-21(26-20)30-14-16-3-1-4-16)13-19(25)23(18)27-9-7-15(8-10-27)11-22(28)29/h2,5-6,12-13,15-16H,1,3-4,7-11,14H2,(H,28,29).
What are the key properties of 2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[6-(cyclobutylmethoxy)-2-pyridinyl]-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121446983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).