N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide

C15H12ClF3N4O3 — CID 87870249

About N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide

N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 87870249) has the molecular formula C15H12ClF3N4O3 and a molecular weight of 388.73 g/mol. Its IUPAC name is N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide
• PubChem CID: 87870249
• Molecular Formula: C15H12ClF3N4O3
• Molecular Weight: 388.73 g/mol
• Exact Mass: 388.06
• IUPAC Name: N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide
• SMILES: Cc1c(C(NC(=O)C(F)(F)F)C2C(=O)NC(=O)N2C)ccc(C#N)c1Cl
• InChI: InChI=1S/C15H12ClF3N4O3/c1-6-8(4-3-7(5-20)9(6)16)10(21-13(25)15(17,18)19)11-12(24)22-14(26)23(11)2/h3-4,10-11H,1-2H3,(H,21,25)(H,22,24,26)
• InChIKey: DMMZUGRZEGYMCC-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.73
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide (CID 87870249) is N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide is Cc1c(C(NC(=O)C(F)(F)F)C2C(=O)NC(=O)N2C)ccc(C#N)c1Cl.

What is the InChIKey of N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide?

The InChIKey is DMMZUGRZEGYMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N4O3/c1-6-8(4-3-7(5-20)9(6)16)10(21-13(25)15(17,18)19)11-12(24)22-14(26)23(11)2/h3-4,10-11H,1-2H3,(H,21,25)(H,22,24,26).

What are the key properties of N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide?

N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 388.73 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-cyano-2-methylphenyl)-(3-methyl-2,5-dioxoimidazolidin-4-yl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87870249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).