N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide

C₂₀H₂₀F₄N₄O₂ — CID 153432478

About N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide

N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide (PubChem CID 153432478) has the molecular formula C₂₀H₂₀F₄N₄O₂ and a molecular weight of 424.40 g/mol. Its IUPAC name is N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide.

Molecular Properties

• Compound Name: N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
• PubChem CID: 153432478
• Molecular Formula: C₂₀H₂₀F₄N₄O₂
• Molecular Weight: 424.40 g/mol
• Exact Mass: 424.15
• IUPAC Name: N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
• SMILES: [C-]#[N+]c1cc(OC)c2nc(NC(=O)CC3CC(F)(F)C3(F)F)n(C3(C)CCC3)c2c1
• InChI: InChI=1S/C20H20F4N4O2/c1-18(5-4-6-18)28-13-8-12(25-2)9-14(30-3)16(13)27-17(28)26-15(29)7-11-10-19(21,22)20(11,23)24/h8-9,11H,4-7,10H2,1,3H3,(H,26,27,29)
• InChIKey: SYRYTIBVIRSDMF-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 60.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.40
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?

The IUPAC name of N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide (CID 153432478) is N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide.

What is the SMILES notation for N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?

The canonical SMILES for N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide is [C-]#[N+]c1cc(OC)c2nc(NC(=O)CC3CC(F)(F)C3(F)F)n(C3(C)CCC3)c2c1.

What is the InChIKey of N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?

The InChIKey is SYRYTIBVIRSDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c1-18(5-4-6-18)28-13-8-12(25-2)9-14(30-3)16(13)27-17(28)26-15(29)7-11-10-19(21,22)20(11,23)24/h8-9,11H,4-7,10H2,1,3H3,(H,26,27,29).

What are the key properties of N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?

N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide has a molecular weight of 424.40 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide is sourced from PubChem (CID 153432478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153432478 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.