3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C25H21F4N3O4S — CID 11548321

About 3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 11548321) has the molecular formula C25H21F4N3O4S and a molecular weight of 535.52 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 11548321
• Molecular Formula: C25H21F4N3O4S
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.12
• IUPAC Name: 3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: CC1(C)C(=O)N(c2ccc(Sc3ccc(F)cc3)cc2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H20FN3O2S.C2HF3O2/c1-23(2)21(28)27(22(29)26(23)15-16-11-13-25-14-12-16)18-5-9-20(10-6-18)30-19-7-3-17(24)4-8-19;3-2(4,5)1(6)7/h3-14H,15H2,1-2H3;(H,6,7)
• InChIKey: NHRWIWINSONJGC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 11548321) is 3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is CC1(C)C(=O)N(c2ccc(Sc3ccc(F)cc3)cc2)C(=O)N1Cc1ccncc1.O=C(O)C(F)(F)F.

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

The InChIKey is NHRWIWINSONJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S.C2HF3O2/c1-23(2)21(28)27(22(29)26(23)15-16-11-13-25-14-12-16)18-5-9-20(10-6-18)30-19-7-3-17(24)4-8-19;3-2(4,5)1(6)7/h3-14H,15H2,1-2H3;(H,6,7).

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

3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 535.52 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-fluorophenyl)sulfanylphenyl]-5,5-dimethyl-1-(pyridin-4-ylmethyl)imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11548321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).