2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate

C26H27F6N3O5S — CID 87469737

About 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate

2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate (PubChem CID 87469737) has the molecular formula C26H27F6N3O5S and a molecular weight of 607.57 g/mol. Its IUPAC name is 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate
• PubChem CID: 87469737
• Molecular Formula: C26H27F6N3O5S
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.16
• IUPAC Name: 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate
• SMILES: CC(C)(C1CCN(C(=O)Cc2c[n+]3ccccc3[nH]2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O3S.C2HF3O2/c1-23(2,34(32,33)20-7-5-6-18(14-20)24(25,26)27)17-9-12-29(13-10-17)22(31)15-19-16-30-11-4-3-8-21(30)28-19;3-2(4,5)1(6)7/h3-8,11,14,16-17H,9-10,12-13,15H2,1-2H3;(H,6,7)
• InChIKey: RYIYSICVKDESDO-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 114.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate?

The IUPAC name of 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate (CID 87469737) is 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate.

What is the SMILES notation for 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate?

The canonical SMILES for 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate is CC(C)(C1CCN(C(=O)Cc2c[n+]3ccccc3[nH]2)CC1)S(=O)(=O)c1cccc(C(F)(F)F)c1.O=C([O-])C(F)(F)F.

What is the InChIKey of 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate?

The InChIKey is RYIYSICVKDESDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3S.C2HF3O2/c1-23(2,34(32,33)20-7-5-6-18(14-20)24(25,26)27)17-9-12-29(13-10-17)22(31)15-19-16-30-11-4-3-8-21(30)28-19;3-2(4,5)1(6)7/h3-8,11,14,16-17H,9-10,12-13,15H2,1-2H3;(H,6,7).

What are the key properties of 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate?

2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate has a molecular weight of 607.57 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-imidazo[1,2-a]pyridin-4-ium-2-yl)-1-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]ethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 87469737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).