4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid

C26H27FN2O6S — CID 67414408

IUPAC4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3(c4ccccc4CCF)CCN(C(=O)O)CC3)cc2=O)cc1
InChIInChI=1S/C26H27FN2O6S/c1-36(33,34)22-8-6-20(7-9-22)29-15-11-21(18-24(29)30)35-26(12-16-28(17-13-26)25(31)32)23-5-3-2-4-19(23)10-14-27/h2-9,11,15,18H,10,12-14,16-17H2,1H3,(H,31,32)
InChIKeyVLJMAVPPQCKUIR-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.80
Rot. Bonds7

About 4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid

4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid (PubChem CID 67414408) has the molecular formula C26H27FN2O6S and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
PubChem CID67414408
Molecular FormulaC26H27FN2O6S
Molecular Weight514.58 g/mol
Exact Mass514.16
IUPAC Name4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3(c4ccccc4CCF)CCN(C(=O)O)CC3)cc2=O)cc1
InChIInChI=1S/C26H27FN2O6S/c1-36(33,34)22-8-6-20(7-9-22)29-15-11-21(18-24(29)30)35-26(12-16-28(17-13-26)25(31)32)23-5-3-2-4-19(23)10-14-27/h2-9,11,15,18H,10,12-14,16-17H2,1H3,(H,31,32)
InChIKeyVLJMAVPPQCKUIR-UHFFFAOYSA-N
XLogP3.80
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid (CID 67414408) is 4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-n2ccc(OC3(c4ccccc4CCF)CCN(C(=O)O)CC3)cc2=O)cc1.
What is the InChIKey of 4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
The InChIKey is VLJMAVPPQCKUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O6S/c1-36(33,34)22-8-6-20(7-9-22)29-15-11-21(18-24(29)30)35-26(12-16-28(17-13-26)25(31)32)23-5-3-2-4-19(23)10-14-27/h2-9,11,15,18H,10,12-14,16-17H2,1H3,(H,31,32).
What are the key properties of 4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid?
4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid has a molecular weight of 514.58 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-fluoroethyl)phenyl]-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 67414408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).