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

C22H24F2N2O2S — CID 121447374

IUPAC2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccnc3SC3CCC3)cc2F)CC1
InChIInChI=1S/C22H24F2N2O2S/c23-18-12-15(17-5-2-8-25-22(17)29-16-3-1-4-16)13-19(24)21(18)26-9-6-14(7-10-26)11-20(27)28/h2,5,8,12-14,16H,1,3-4,6-7,9-11H2,(H,27,28)
InChIKeyLVMUMOMOIYGOSE-UHFFFAOYSA-N
MW418.51 g/mol
LogP5.36
Rot. Bonds6

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

2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (PubChem CID 121447374) has the molecular formula C22H24F2N2O2S and a molecular weight of 418.51 g/mol. Its IUPAC name is 2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
PubChem CID121447374
Molecular FormulaC22H24F2N2O2S
Molecular Weight418.51 g/mol
Exact Mass418.15
IUPAC Name2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2c(F)cc(-c3cccnc3SC3CCC3)cc2F)CC1
InChIInChI=1S/C22H24F2N2O2S/c23-18-12-15(17-5-2-8-25-22(17)29-16-3-1-4-16)13-19(24)21(18)26-9-6-14(7-10-26)11-20(27)28/h2,5,8,12-14,16H,1,3-4,6-7,9-11H2,(H,27,28)
InChIKeyLVMUMOMOIYGOSE-UHFFFAOYSA-N
XLogP5.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.51
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid (CID 121447374) is 2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2c(F)cc(-c3cccnc3SC3CCC3)cc2F)CC1.
What is the InChIKey of 2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
The InChIKey is LVMUMOMOIYGOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2S/c23-18-12-15(17-5-2-8-25-22(17)29-16-3-1-4-16)13-19(24)21(18)26-9-6-14(7-10-26)11-20(27)28/h2,5,8,12-14,16H,1,3-4,6-7,9-11H2,(H,27,28).
What are the key properties of 2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid?
2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid has a molecular weight of 418.51 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-cyclobutylsulfanyl-3-pyridinyl)-2,6-difluorophenyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 121447374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).