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

C23H26F2N2O3 — CID 121447112

IUPAC2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccc(OC4CCCC4)n3)cc2F)CC1
InChIInChI=1S/C23H26F2N2O3/c24-18-13-16(20-6-3-7-21(26-20)30-17-4-1-2-5-17)14-19(25)23(18)27-10-8-15(9-11-27)12-22(28)29/h3,6-7,13-15,17H,1-2,4-5,8-12H2,(H,28,29)
InChIKeyLPZXKTKCIMPVLI-UHFFFAOYSA-N
MW416.47 g/mol
LogP5.04
Rot. Bonds6

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

2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447112) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447112
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccc(OC4CCCC4)n3)cc2F)CC1
InChIInChI=1S/C23H26F2N2O3/c24-18-13-16(20-6-3-7-21(26-20)30-17-4-1-2-5-17)14-19(25)23(18)27-10-8-15(9-11-27)12-22(28)29/h3,6-7,13-15,17H,1-2,4-5,8-12H2,(H,28,29)
InChIKeyLPZXKTKCIMPVLI-UHFFFAOYSA-N
XLogP5.04
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 55.04
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-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447112) is 2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cccc(OC4CCCC4)n3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is LPZXKTKCIMPVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c24-18-13-16(20-6-3-7-21(26-20)30-17-4-1-2-5-17)14-19(25)23(18)27-10-8-15(9-11-27)12-22(28)29/h3,6-7,13-15,17H,1-2,4-5,8-12H2,(H,28,29).
What are the key properties of 2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(6-cyclopentyloxy-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).