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

C27H26F3N2O6S- — CID 154290303

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate
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)/p-1
InChIKeyCOUAZHIYGMZMSB-UHFFFAOYSA-M
MW563.57 g/mol
LogP3.66
Rot. Bonds7

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

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate (PubChem CID 154290303) has the molecular formula C27H26F3N2O6S- and a molecular weight of 563.57 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate
PubChem CID154290303
Molecular FormulaC27H26F3N2O6S-
Molecular Weight563.57 g/mol
Exact Mass563.15
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate
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)/p-1
InChIKeyCOUAZHIYGMZMSB-UHFFFAOYSA-M
XLogP3.66
TPSA108.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-carboxylate?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate (CID 154290303) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate 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-carboxylate?
The InChIKey is COUAZHIYGMZMSB-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-2-[4-(3,3,3-trifluoropropyl)phenyl]piperidine-1-carboxylate has a molecular weight of 563.57 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 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-carboxylate is sourced from PubChem (CID 154290303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).