3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C22H18F9N3O5 — CID 23110272

About 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 23110272) has the molecular formula C22H18F9N3O5 and a molecular weight of 575.38 g/mol. Its IUPAC name is 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 23110272
• Molecular Formula: C22H18F9N3O5
• Molecular Weight: 575.38 g/mol
• Exact Mass: 575.11
• IUPAC Name: 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)C(=O)N(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H17F6N3O3.C2HF3O2/c1-17(2)15(30)29(16(31)28(17)11-12-7-9-27-10-8-12)14-5-3-13(4-6-14)18(32,19(21,22)23)20(24,25)26;3-2(4,5)1(6)7/h3-10,32H,11H2,1-2H3;(H,6,7)
• InChIKey: CREPJECGEFFWNI-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.38
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 23110272) is 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CC1(C)C(=O)N(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is CREPJECGEFFWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F6N3O3.C2HF3O2/c1-17(2)15(30)29(16(31)28(17)11-12-7-9-27-10-8-12)14-5-3-13(4-6-14)18(32,19(21,22)23)20(24,25)26;3-2(4,5)1(6)7/h3-10,32H,11H2,1-2H3;(H,6,7).

What are the key properties of 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 575.38 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23110272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).