5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

C21H19F6N3O4S — CID 10392031

About 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid

5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 10392031) has the molecular formula C21H19F6N3O4S and a molecular weight of 523.46 g/mol. Its IUPAC name is 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• PubChem CID: 10392031
• Molecular Formula: C21H19F6N3O4S
• Molecular Weight: 523.46 g/mol
• Exact Mass: 523.10
• IUPAC Name: 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnccc1CN1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)C1(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2S.C2HF3O2/c1-12-10-23-9-8-13(12)11-24-17(27)25(16(26)18(24,2)3)14-4-6-15(7-5-14)28-19(20,21)22;3-2(4,5)1(6)7/h4-10H,11H2,1-3H3;(H,6,7)
• InChIKey: ZYZOIVVYOZNXAL-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.46
LogP ≤ 5	5.38
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 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The IUPAC name of 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 10392031) is 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is Cc1cnccc1CN1C(=O)N(c2ccc(SC(F)(F)F)cc2)C(=O)C1(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

The InChIKey is ZYZOIVVYOZNXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2S.C2HF3O2/c1-12-10-23-9-8-13(12)11-24-17(27)25(16(26)18(24,2)3)14-4-6-15(7-5-14)28-19(20,21)22;3-2(4,5)1(6)7/h4-10H,11H2,1-3H3;(H,6,7).

What are the key properties of 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid?

5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 523.46 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-1-[(3-methyl-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10392031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).