3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

C13H17F9N2O7S2 — CID 118030872

IUPAC3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC(C)N1CC(=O)OCC(F)(F)F
InChIInChI=1S/C13H17F9N2O7S2/c1-7-3-23(4-8(2)24(7)5-9(25)31-6-10(14,15)16)32(26,27)12(19,20)11(17,18)13(21,22)33(28,29)30/h7-8H,3-6H2,1-2H3,(H,28,29,30)
InChIKeyYNWFJJKLIYZJDC-UHFFFAOYSA-N
MW548.40 g/mol
LogP1.52
Rot. Bonds8

About 3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid

3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (PubChem CID 118030872) has the molecular formula C13H17F9N2O7S2 and a molecular weight of 548.40 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
PubChem CID118030872
Molecular FormulaC13H17F9N2O7S2
Molecular Weight548.40 g/mol
Exact Mass548.03
IUPAC Name3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
SMILESCC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC(C)N1CC(=O)OCC(F)(F)F
InChIInChI=1S/C13H17F9N2O7S2/c1-7-3-23(4-8(2)24(7)5-9(25)31-6-10(14,15)16)32(26,27)12(19,20)11(17,18)13(21,22)33(28,29)30/h7-8H,3-6H2,1-2H3,(H,28,29,30)
InChIKeyYNWFJJKLIYZJDC-UHFFFAOYSA-N
XLogP1.52
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.40
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The IUPAC name of 3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid (CID 118030872) is 3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The canonical SMILES for 3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is CC1CN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O)CC(C)N1CC(=O)OCC(F)(F)F.
What is the InChIKey of 3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
The InChIKey is YNWFJJKLIYZJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F9N2O7S2/c1-7-3-23(4-8(2)24(7)5-9(25)31-6-10(14,15)16)32(26,27)12(19,20)11(17,18)13(21,22)33(28,29)30/h7-8H,3-6H2,1-2H3,(H,28,29,30).
What are the key properties of 3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid?
3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid has a molecular weight of 548.40 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid is sourced from PubChem (CID 118030872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).