[5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate

C28H38F3N6O5+ — CID 173042356

IUPAC[5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)N1CCC(C(=O)N2CC3CCC2CN3c2ccc3c(n2)N(C)C(=O)[N+]3(CC(C)(C)C)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C28H38F3N6O5/c1-17(38)34-12-10-18(11-13-34)24(39)36-15-19-6-7-20(36)14-35(19)22-9-8-21-23(32-22)33(5)26(41)37(21,16-27(2,3)4)42-25(40)28(29,30)31/h8-9,18-20H,6-7,10-16H2,1-5H3/q+1
InChIKeyRDHHNPSEDFWXKB-UHFFFAOYSA-N
MW595.64 g/mol
LogP3.46
Rot. Bonds4

About [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate

[5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 173042356) has the molecular formula C28H38F3N6O5+ and a molecular weight of 595.64 g/mol. Its IUPAC name is [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID173042356
Molecular FormulaC28H38F3N6O5+
Molecular Weight595.64 g/mol
Exact Mass595.29
IUPAC Name[5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)N1CCC(C(=O)N2CC3CCC2CN3c2ccc3c(n2)N(C)C(=O)[N+]3(CC(C)(C)C)OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C28H38F3N6O5/c1-17(38)34-12-10-18(11-13-34)24(39)36-15-19-6-7-20(36)14-35(19)22-9-8-21-23(32-22)33(5)26(41)37(21,16-27(2,3)4)42-25(40)28(29,30)31/h8-9,18-20H,6-7,10-16H2,1-5H3/q+1
InChIKeyRDHHNPSEDFWXKB-UHFFFAOYSA-N
XLogP3.46
TPSA103.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 173042356) is [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is CC(=O)N1CCC(C(=O)N2CC3CCC2CN3c2ccc3c(n2)N(C)C(=O)[N+]3(CC(C)(C)C)OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is RDHHNPSEDFWXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N6O5/c1-17(38)34-12-10-18(11-13-34)24(39)36-15-19-6-7-20(36)14-35(19)22-9-8-21-23(32-22)33(5)26(41)37(21,16-27(2,3)4)42-25(40)28(29,30)31/h8-9,18-20H,6-7,10-16H2,1-5H3/q+1.
What are the key properties of [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 595.64 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(1-acetylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-1-(2,2-dimethylpropyl)-3-methyl-2-oxoimidazo[4,5-b]pyridin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 173042356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).