2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H23F3N2O6S — CID 57468362

IUPAC2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3CC4CCC(C3)N4C(=O)OCC(F)(F)F)cc2=O)cc1
InChIInChI=1S/C22H23F3N2O6S/c1-34(30,31)19-6-4-14(5-7-19)26-9-8-17(12-20(26)28)33-18-10-15-2-3-16(11-18)27(15)21(29)32-13-22(23,24)25/h4-9,12,15-16,18H,2-3,10-11,13H2,1H3
InChIKeyNTYLYHJQHNKARQ-UHFFFAOYSA-N
MW500.50 g/mol
LogP3.31
Rot. Bonds5

About 2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate

2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 57468362) has the molecular formula C22H23F3N2O6S and a molecular weight of 500.50 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID57468362
Molecular FormulaC22H23F3N2O6S
Molecular Weight500.50 g/mol
Exact Mass500.12
IUPAC Name2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCS(=O)(=O)c1ccc(-n2ccc(OC3CC4CCC(C3)N4C(=O)OCC(F)(F)F)cc2=O)cc1
InChIInChI=1S/C22H23F3N2O6S/c1-34(30,31)19-6-4-14(5-7-19)26-9-8-17(12-20(26)28)33-18-10-15-2-3-16(11-18)27(15)21(29)32-13-22(23,24)25/h4-9,12,15-16,18H,2-3,10-11,13H2,1H3
InChIKeyNTYLYHJQHNKARQ-UHFFFAOYSA-N
XLogP3.31
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.50
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 57468362) is 2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is CS(=O)(=O)c1ccc(-n2ccc(OC3CC4CCC(C3)N4C(=O)OCC(F)(F)F)cc2=O)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is NTYLYHJQHNKARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O6S/c1-34(30,31)19-6-4-14(5-7-19)26-9-8-17(12-20(26)28)33-18-10-15-2-3-16(11-18)27(15)21(29)32-13-22(23,24)25/h4-9,12,15-16,18H,2-3,10-11,13H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 500.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 57468362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).