5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

C21H23F3N4O2S — CID 54584369

About 5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione

5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (PubChem CID 54584369) has the molecular formula C21H23F3N4O2S and a molecular weight of 452.50 g/mol. Its IUPAC name is 5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
• PubChem CID: 54584369
• Molecular Formula: C21H23F3N4O2S
• Molecular Weight: 452.50 g/mol
• Exact Mass: 452.15
• IUPAC Name: 5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione
• SMILES: CC(C)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1
• InChI: InChI=1S/C21H23F3N4O2S/c1-13(2)26-17-11-14(9-10-25-17)12-27-19(30)28(18(29)20(27,3)4)15-5-7-16(8-6-15)31-21(22,23)24/h5-11,13H,12H2,1-4H3,(H,25,26)
• InChIKey: LQIDGFNYCCNVDS-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.50
LogP ≤ 5	5.26
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-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione?

The IUPAC name of 5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione (CID 54584369) is 5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione.

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

The canonical SMILES for 5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is CC(C)Nc1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C2(C)C)ccn1.

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

The InChIKey is LQIDGFNYCCNVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2S/c1-13(2)26-17-11-14(9-10-25-17)12-27-19(30)28(18(29)20(27,3)4)15-5-7-16(8-6-15)31-21(22,23)24/h5-11,13H,12H2,1-4H3,(H,25,26).

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

5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione has a molecular weight of 452.50 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-1-[[2-(propan-2-ylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 54584369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).