2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid

C22H26F2N2O3 — CID 121447123

IUPAC2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)Oc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C22H26F2N2O3/c1-22(2,3)29-19-6-4-5-18(25-19)15-12-16(23)21(17(24)13-15)26-9-7-14(8-10-26)11-20(27)28/h4-6,12-14H,7-11H2,1-3H3,(H,27,28)
InChIKeyXBLYYRZDTDKQRA-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.90
Rot. Bonds5

About 2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid

2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid (PubChem CID 121447123) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
PubChem CID121447123
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)Oc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1
InChIInChI=1S/C22H26F2N2O3/c1-22(2,3)29-19-6-4-5-18(25-19)15-12-16(23)21(17(24)13-15)26-9-7-14(8-10-26)11-20(27)28/h4-6,12-14H,7-11H2,1-3H3,(H,27,28)
InChIKeyXBLYYRZDTDKQRA-UHFFFAOYSA-N
XLogP4.90
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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 2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid (CID 121447123) is 2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid is CC(C)(C)Oc1cccc(-c2cc(F)c(N3CCC(CC(=O)O)CC3)c(F)c2)n1.
What is the InChIKey of 2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid?
The InChIKey is XBLYYRZDTDKQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-22(2,3)29-19-6-4-5-18(25-19)15-12-16(23)21(17(24)13-15)26-9-7-14(8-10-26)11-20(27)28/h4-6,12-14H,7-11H2,1-3H3,(H,27,28).
What are the key properties of 2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid?
2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid has a molecular weight of 404.46 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-difluoro-4-[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]phenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).