[5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate

C26H25F6N2O4S+ — CID 91052199

About [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate

[5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 91052199) has the molecular formula C26H25F6N2O4S+ and a molecular weight of 575.55 g/mol. Its IUPAC name is [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 91052199
• Molecular Formula: C26H25F6N2O4S+
• Molecular Weight: 575.55 g/mol
• Exact Mass: 575.14
• IUPAC Name: [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)(C1CCN(c2cccc3c(OC(=O)C(F)(F)F)[nH+]ccc23)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H24F6N2O4S/c1-24(2,39(36,37)18-6-3-5-17(15-18)25(27,28)29)16-10-13-34(14-11-16)21-8-4-7-20-19(21)9-12-33-22(20)38-23(35)26(30,31)32/h3-9,12,15-16H,10-11,13-14H2,1-2H3/p+1
• InChIKey: MLHOLPHVWHTKOX-UHFFFAOYSA-O
• XLogP: 5.61
• TPSA: 77.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate (CID 91052199) is [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate is CC(C)(C1CCN(c2cccc3c(OC(=O)C(F)(F)F)[nH+]ccc23)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is MLHOLPHVWHTKOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24F6N2O4S/c1-24(2,39(36,37)18-6-3-5-17(15-18)25(27,28)29)16-10-13-34(14-11-16)21-8-4-7-20-19(21)9-12-33-22(20)38-23(35)26(30,31)32/h3-9,12,15-16H,10-11,13-14H2,1-2H3/p+1.

What are the key properties of [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate?

[5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 575.55 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]isoquinolin-2-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91052199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).