4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid

C27H27F3N2O6S — CID 67414998

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3(c4ccccc4CCC(F)(F)F)CCN(C(=O)O)CC3)cc2=O)cc1
InChIInChI=1S/C27H27F3N2O6S/c1-39(36,37)22-8-6-20(7-9-22)32-15-11-21(18-24(32)33)38-26(13-16-31(17-14-26)25(34)35)23-5-3-2-4-19(23)10-12-27(28,29)30/h2-9,11,15,18H,10,12-14,16-17H2,1H3,(H,34,35)
InChIKeyUKRGBVLWUJKYMO-UHFFFAOYSA-N
MW564.58 g/mol
LogP4.78
Rot. Bonds7

About 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 67414998) has the molecular formula C27H27F3N2O6S and a molecular weight of 564.58 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid
PubChem CID67414998
Molecular FormulaC27H27F3N2O6S
Molecular Weight564.58 g/mol
Exact Mass564.15
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3(c4ccccc4CCC(F)(F)F)CCN(C(=O)O)CC3)cc2=O)cc1
InChIInChI=1S/C27H27F3N2O6S/c1-39(36,37)22-8-6-20(7-9-22)32-15-11-21(18-24(32)33)38-26(13-16-31(17-14-26)25(34)35)23-5-3-2-4-19(23)10-12-27(28,29)30/h2-9,11,15,18H,10,12-14,16-17H2,1H3,(H,34,35)
InChIKeyUKRGBVLWUJKYMO-UHFFFAOYSA-N
XLogP4.78
TPSA105.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid (CID 67414998) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-n2ccc(OC3(c4ccccc4CCC(F)(F)F)CCN(C(=O)O)CC3)cc2=O)cc1.
What is the InChIKey of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is UKRGBVLWUJKYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O6S/c1-39(36,37)22-8-6-20(7-9-22)32-15-11-21(18-24(32)33)38-26(13-16-31(17-14-26)25(34)35)23-5-3-2-4-19(23)10-12-27(28,29)30/h2-9,11,15,18H,10,12-14,16-17H2,1H3,(H,34,35).
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 564.58 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-4-[2-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67414998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).