3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C23H26F3N3O4 — CID 11605110

IUPAC3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O2.C2HF3O2/c1-5-15(2)17-6-8-18(9-7-17)24-19(25)21(3,4)23(20(24)26)14-16-10-12-22-13-11-16;3-2(4,5)1(6)7/h6-13,15H,5,14H2,1-4H3;(H,6,7)
InChIKeyLWSQLONAERCHTC-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.98
Rot. Bonds5

About 3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 11605110) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID11605110
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC Name3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O2.C2HF3O2/c1-5-15(2)17-6-8-18(9-7-17)24-19(25)21(3,4)23(20(24)26)14-16-10-12-22-13-11-16;3-2(4,5)1(6)7/h6-13,15H,5,14H2,1-4H3;(H,6,7)
InChIKeyLWSQLONAERCHTC-UHFFFAOYSA-N
XLogP4.98
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 11605110) is 3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CCC(C)c1ccc(N2C(=O)N(Cc3ccncc3)C(C)(C)C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is LWSQLONAERCHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.C2HF3O2/c1-5-15(2)17-6-8-18(9-7-17)24-19(25)21(3,4)23(20(24)26)14-16-10-12-22-13-11-16;3-2(4,5)1(6)7/h6-13,15H,5,14H2,1-4H3;(H,6,7).
What are the key properties of 3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?
3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 465.47 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11605110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).