3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid

C22H26F2N2O2S — CID 121447025

IUPAC3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid
SMILESCC(C)Sc1ncccc1-c1cc(F)c(N2CCC(CCC(=O)O)CC2)c(F)c1
InChIInChI=1S/C22H26F2N2O2S/c1-14(2)29-22-17(4-3-9-25-22)16-12-18(23)21(19(24)13-16)26-10-7-15(8-11-26)5-6-20(27)28/h3-4,9,12-15H,5-8,10-11H2,1-2H3,(H,27,28)
InChIKeyJRTOKUAFAHEARB-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.61
Rot. Bonds7

About 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid

3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid (PubChem CID 121447025) has the molecular formula C22H26F2N2O2S and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid
PubChem CID121447025
Molecular FormulaC22H26F2N2O2S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid
SMILESCC(C)Sc1ncccc1-c1cc(F)c(N2CCC(CCC(=O)O)CC2)c(F)c1
InChIInChI=1S/C22H26F2N2O2S/c1-14(2)29-22-17(4-3-9-25-22)16-12-18(23)21(19(24)13-16)26-10-7-15(8-11-26)5-6-20(27)28/h3-4,9,12-15H,5-8,10-11H2,1-2H3,(H,27,28)
InChIKeyJRTOKUAFAHEARB-UHFFFAOYSA-N
XLogP5.61
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid with MolForge

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Related Compounds

7-Phenyl-2-phenylsulfanyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417306
2-Methylsulfanyl-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417308
2-Isobutylsulfanyl-7-phenyl-7-pyridin-3-yl-hept-6-enoic acid
CID 13417310
US11261186, Example 43
CID 121446928
US11261186, Example 125
CID 121446946
US11261186, Example 184
CID 121446957
US11261186, Example 179
CID 121446958
US11261186, Example 198
CID 121446962
US11261186, Example 207
CID 121446964
US11261186, Example 209
CID 121446965
US11261186, Example 227
CID 121446971
US11261186, Example 229
CID 121446972

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid (CID 121447025) is 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid is CC(C)Sc1ncccc1-c1cc(F)c(N2CCC(CCC(=O)O)CC2)c(F)c1.
What is the InChIKey of 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid?
The InChIKey is JRTOKUAFAHEARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O2S/c1-14(2)29-22-17(4-3-9-25-22)16-12-18(23)21(19(24)13-16)26-10-7-15(8-11-26)5-6-20(27)28/h3-4,9,12-15H,5-8,10-11H2,1-2H3,(H,27,28).
What are the key properties of 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid?
3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid has a molecular weight of 420.53 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,6-difluoro-4-(2-propan-2-ylsulfanyl-3-pyridinyl)phenyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 121447025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).