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

C27H27F3N2O6S — CID 69006095

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)O)C(c4ccc(CCC(F)(F)F)cc4)C3)cc2=O)cc1
InChIInChI=1S/C27H27F3N2O6S/c1-39(36,37)23-8-6-20(7-9-23)31-14-11-22(17-25(31)33)38-21-12-15-32(26(34)35)24(16-21)19-4-2-18(3-5-19)10-13-27(28,29)30/h2-9,11,14,17,21,24H,10,12-13,15-16H2,1H3,(H,34,35)
InChIKeyCOUAZHIYGMZMSB-UHFFFAOYSA-N
MW564.58 g/mol
LogP5.00
Rot. Bonds7

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

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 69006095) 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]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid
PubChem CID69006095
Molecular FormulaC27H27F3N2O6S
Molecular Weight564.58 g/mol
Exact Mass564.15
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)O)C(c4ccc(CCC(F)(F)F)cc4)C3)cc2=O)cc1
InChIInChI=1S/C27H27F3N2O6S/c1-39(36,37)23-8-6-20(7-9-23)31-14-11-22(17-25(31)33)38-21-12-15-32(26(34)35)24(16-21)19-4-2-18(3-5-19)10-13-27(28,29)30/h2-9,11,14,17,21,24H,10,12-13,15-16H2,1H3,(H,34,35)
InChIKeyCOUAZHIYGMZMSB-UHFFFAOYSA-N
XLogP5.00
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 ≤ 55.00
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]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid (CID 69006095) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-n2ccc(OC3CCN(C(=O)O)C(c4ccc(CCC(F)(F)F)cc4)C3)cc2=O)cc1.
What is the InChIKey of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is COUAZHIYGMZMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O6S/c1-39(36,37)23-8-6-20(7-9-23)31-14-11-22(17-25(31)33)38-21-12-15-32(26(34)35)24(16-21)19-4-2-18(3-5-19)10-13-27(28,29)30/h2-9,11,14,17,21,24H,10,12-13,15-16H2,1H3,(H,34,35).
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 564.58 g/mol, XLogP of 5.00, 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]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69006095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).