N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

C26H19F3N4O6 — CID 3787227

About N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide

N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 3787227) has the molecular formula C26H19F3N4O6 and a molecular weight of 540.45 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 3787227
• Molecular Formula: C26H19F3N4O6
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.13
• IUPAC Name: N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CN2C(=O)NC(=Cc3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)C2=O)cc1
• InChI: InChI=1S/C26H19F3N4O6/c1-15-2-7-18(8-3-15)30-23(34)14-32-24(35)20(31-25(32)36)12-16-4-9-19(10-5-16)39-22-11-6-17(26(27,28)29)13-21(22)33(37)38/h2-13H,14H2,1H3,(H,30,34)(H,31,36)
• InChIKey: YMRIKOGCORGUBH-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 130.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide (CID 3787227) is N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide.

What is the SMILES notation for N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is Cc1ccc(NC(=O)CN2C(=O)NC(=Cc3ccc(Oc4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)C2=O)cc1.

What is the InChIKey of N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

The InChIKey is YMRIKOGCORGUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O6/c1-15-2-7-18(8-3-15)30-23(34)14-32-24(35)20(31-25(32)36)12-16-4-9-19(10-5-16)39-22-11-6-17(26(27,28)29)13-21(22)33(37)38/h2-13H,14H2,1H3,(H,30,34)(H,31,36).

What are the key properties of N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide?

N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 540.45 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-2-[4-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 3787227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).