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

C23H26F2N2O3 — CID 121446913

IUPAC2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)c1
InChIInChI=1S/C23H26F2N2O3/c1-14-9-20(26-21(10-14)30-17-3-2-4-17)16-12-18(24)23(19(25)13-16)27-7-5-15(6-8-27)11-22(28)29/h9-10,12-13,15,17H,2-8,11H2,1H3,(H,28,29)
InChIKeyYTDQKIGISRDOCP-UHFFFAOYSA-N
MW416.47 g/mol
LogP4.96
Rot. Bonds6

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

2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121446913) has the molecular formula C23H26F2N2O3 and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121446913
Molecular FormulaC23H26F2N2O3
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESCc1cc(OC2CCC2)nc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)c1
InChIInChI=1S/C23H26F2N2O3/c1-14-9-20(26-21(10-14)30-17-3-2-4-17)16-12-18(24)23(19(25)13-16)27-7-5-15(6-8-27)11-22(28)29/h9-10,12-13,15,17H,2-8,11H2,1H3,(H,28,29)
InChIKeyYTDQKIGISRDOCP-UHFFFAOYSA-N
XLogP4.96
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 54.96
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-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121446913) is 2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is Cc1cc(OC2CCC2)nc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)c1.
What is the InChIKey of 2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is YTDQKIGISRDOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O3/c1-14-9-20(26-21(10-14)30-17-3-2-4-17)16-12-18(24)23(19(25)13-16)27-7-5-15(6-8-27)11-22(28)29/h9-10,12-13,15,17H,2-8,11H2,1H3,(H,28,29).
What are the key properties of 2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(6-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 416.47 g/mol, XLogP of 4.96, 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-cyclobutyloxy-4-methyl-2-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121446913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).