4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid

C18H26N2O6S — CID 71224944

IUPAC4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OC2CCC(OC3CCN(C(=O)O)CC3)CC2)nc1
InChIInChI=1S/C18H26N2O6S/c1-27(23,24)16-6-7-17(19-12-16)26-14-4-2-13(3-5-14)25-15-8-10-20(11-9-15)18(21)22/h6-7,12-15H,2-5,8-11H2,1H3,(H,21,22)
InChIKeyYFLFYOSNZFMKKV-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.33
Rot. Bonds5

About 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid

4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid (PubChem CID 71224944) has the molecular formula C18H26N2O6S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid
PubChem CID71224944
Molecular FormulaC18H26N2O6S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC Name4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OC2CCC(OC3CCN(C(=O)O)CC3)CC2)nc1
InChIInChI=1S/C18H26N2O6S/c1-27(23,24)16-6-7-17(19-12-16)26-14-4-2-13(3-5-14)25-15-8-10-20(11-9-15)18(21)22/h6-7,12-15H,2-5,8-11H2,1H3,(H,21,22)
InChIKeyYFLFYOSNZFMKKV-UHFFFAOYSA-N
XLogP2.33
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid (CID 71224944) is 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(OC2CCC(OC3CCN(C(=O)O)CC3)CC2)nc1.
What is the InChIKey of 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid?
The InChIKey is YFLFYOSNZFMKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O6S/c1-27(23,24)16-6-7-17(19-12-16)26-14-4-2-13(3-5-14)25-15-8-10-20(11-9-15)18(21)22/h6-7,12-15H,2-5,8-11H2,1H3,(H,21,22).
What are the key properties of 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid?
4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid has a molecular weight of 398.48 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-methylsulfonyl-2-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 71224944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).