[3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

C23H25F3N3O4+ — CID 87742768

IUPAC[3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCCC(C)c1ccc(N2C(=O)C(C)(C)[N+](Cc3ccncc3)(OC(=O)C(F)(F)F)C2=O)cc1
InChIInChI=1S/C23H25F3N3O4/c1-5-15(2)17-6-8-18(9-7-17)28-19(30)22(3,4)29(21(28)32,33-20(31)23(24,25)26)14-16-10-12-27-13-11-16/h6-13,15H,5,14H2,1-4H3/q+1
InChIKeyZYPUARGUNNSQQY-UHFFFAOYSA-N
MW464.46 g/mol
LogP4.88
Rot. Bonds6

About [3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate

[3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87742768) has the molecular formula C23H25F3N3O4+ and a molecular weight of 464.46 g/mol. Its IUPAC name is [3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
PubChem CID87742768
Molecular FormulaC23H25F3N3O4+
Molecular Weight464.46 g/mol
Exact Mass464.18
IUPAC Name[3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate
SMILESCCC(C)c1ccc(N2C(=O)C(C)(C)[N+](Cc3ccncc3)(OC(=O)C(F)(F)F)C2=O)cc1
InChIInChI=1S/C23H25F3N3O4/c1-5-15(2)17-6-8-18(9-7-17)28-19(30)22(3,4)29(21(28)32,33-20(31)23(24,25)26)14-16-10-12-27-13-11-16/h6-13,15H,5,14H2,1-4H3/q+1
InChIKeyZYPUARGUNNSQQY-UHFFFAOYSA-N
XLogP4.88
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate (CID 87742768) is [3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is CCC(C)c1ccc(N2C(=O)C(C)(C)[N+](Cc3ccncc3)(OC(=O)C(F)(F)F)C2=O)cc1.
What is the InChIKey of [3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZYPUARGUNNSQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N3O4/c1-5-15(2)17-6-8-18(9-7-17)28-19(30)22(3,4)29(21(28)32,33-20(31)23(24,25)26)14-16-10-12-27-13-11-16/h6-13,15H,5,14H2,1-4H3/q+1.
What are the key properties of [3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate?
[3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 464.46 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-butan-2-ylphenyl)-5,5-dimethyl-2,4-dioxo-1-(pyridin-4-ylmethyl)imidazolidin-1-ium-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87742768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).