[(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate

C21H28F6N2O6S — CID 87469892

About [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate

[(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 87469892) has the molecular formula C21H28F6N2O6S and a molecular weight of 550.52 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate
• PubChem CID: 87469892
• Molecular Formula: C21H28F6N2O6S
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.16
• IUPAC Name: [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate
• SMILES: C[C@@H](O)[C@H]([NH3+])C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O4S.C2HF3O2/c1-12(25)16(23)17(26)24-9-7-13(8-10-24)18(2,3)29(27,28)15-6-4-5-14(11-15)19(20,21)22;3-2(4,5)1(6)7/h4-6,11-13,16,25H,7-10,23H2,1-3H3;(H,6,7)/t12-,16+;/m1./s1
• InChIKey: FDKGXHCDLMXKCE-KKJWGQAZSA-N
• XLogP: 0.79
• TPSA: 142.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate?

The IUPAC name of [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate (CID 87469892) is [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate?

The canonical SMILES for [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate is C[C@@H](O)[C@H]([NH3+])C(=O)N1CCC(C(C)(C)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate?

The InChIKey is FDKGXHCDLMXKCE-KKJWGQAZSA-N. The full InChI is InChI=1S/C19H27F3N2O4S.C2HF3O2/c1-12(25)16(23)17(26)24-9-7-13(8-10-24)18(2,3)29(27,28)15-6-4-5-14(11-15)19(20,21)22;3-2(4,5)1(6)7/h4-6,11-13,16,25H,7-10,23H2,1-3H3;(H,6,7)/t12-,16+;/m1./s1.

What are the key properties of [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate?

[(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 550.52 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-1-oxo-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]butan-2-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87469892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).