[(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate

C17H22F3NO4S — CID 45257988

IUPAC[(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCCC[C@@H]1CC[C@@H](OC(=O)C(F)(F)F)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22F3NO4S/c1-3-4-13-7-8-14(25-16(22)17(18,19)20)11-21(13)26(23,24)15-9-5-12(2)6-10-15/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3/t13-,14-/m1/s1
InChIKeyWTKJEIYFJATNQJ-ZIAGYGMSSA-N
MW393.43 g/mol
LogP3.42
Rot. Bonds5

About [(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate

[(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 45257988) has the molecular formula C17H22F3NO4S and a molecular weight of 393.43 g/mol. Its IUPAC name is [(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID45257988
Molecular FormulaC17H22F3NO4S
Molecular Weight393.43 g/mol
Exact Mass393.12
IUPAC Name[(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate
SMILESCCC[C@@H]1CC[C@@H](OC(=O)C(F)(F)F)CN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H22F3NO4S/c1-3-4-13-7-8-14(25-16(22)17(18,19)20)11-21(13)26(23,24)15-9-5-12(2)6-10-15/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3/t13-,14-/m1/s1
InChIKeyWTKJEIYFJATNQJ-ZIAGYGMSSA-N
XLogP3.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate (CID 45257988) is [(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate is CCC[C@@H]1CC[C@@H](OC(=O)C(F)(F)F)CN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is WTKJEIYFJATNQJ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H22F3NO4S/c1-3-4-13-7-8-14(25-16(22)17(18,19)20)11-21(13)26(23,24)15-9-5-12(2)6-10-15/h5-6,9-10,13-14H,3-4,7-8,11H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of [(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate?
[(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 393.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-1-(4-methylphenyl)sulfonyl-6-propylpiperidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 45257988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).