Nilutamide

C₁₂H₁₀F₃N₃O₄ — CID 4493

About Nilutamide

Nilutamide (PubChem CID 4493) has the molecular formula C₁₂H₁₀F₃N₃O₄ and a molecular weight of 317.22 g/mol. Its IUPAC name is 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: Nilutamide
• PubChem CID: 4493
• Molecular Formula: C₁₂H₁₀F₃N₃O₄
• Molecular Weight: 317.22 g/mol
• Exact Mass: 317.06
• IUPAC Name: 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
• SMILES: CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
• InChI: InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20)
• InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 92.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	317.22
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Nilutamide?

The IUPAC name of Nilutamide (CID 4493) is 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for Nilutamide?

The canonical SMILES for Nilutamide is CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O.

What is the InChIKey of Nilutamide?

The InChIKey is XWXYUMMDTVBTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O4/c1-11(2)9(19)17(10(20)16-11)6-3-4-8(18(21)22)7(5-6)12(13,14)15/h3-5H,1-2H3,(H,16,20).

What are the key properties of Nilutamide?

Nilutamide has a molecular weight of 317.22 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Nilutamide is sourced from PubChem (CID 4493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4493 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1933 — approved-drug record (CC BY-SA 4.0)

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