N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide

C20H21F5N4O2 — CID 153432466

About N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide

N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide (PubChem CID 153432466) has the molecular formula C20H21F5N4O2 and a molecular weight of 444.40 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
• PubChem CID: 153432466
• Molecular Formula: C20H21F5N4O2
• Molecular Weight: 444.40 g/mol
• Exact Mass: 444.16
• IUPAC Name: N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
• SMILES: [C-]#[N+]c1cc(OC(F)F)c2nc(NC(=O)CC(C)(C)C(F)(F)F)n(C3(C)CCC3)c2c1
• InChI: InChI=1S/C20H21F5N4O2/c1-18(2,20(23,24)25)10-14(30)27-17-28-15-12(29(17)19(3)6-5-7-19)8-11(26-4)9-13(15)31-16(21)22/h8-9,16H,5-7,10H2,1-3H3,(H,27,28,30)
• InChIKey: JERIQPCGEZPDAT-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 60.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.40
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?

The IUPAC name of N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide (CID 153432466) is N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide.

What is the SMILES notation for N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?

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

What is the InChIKey of N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?

The InChIKey is JERIQPCGEZPDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N4O2/c1-18(2,20(23,24)25)10-14(30)27-17-28-15-12(29(17)19(3)6-5-7-19)8-11(26-4)9-13(15)31-16(21)22/h8-9,16H,5-7,10H2,1-3H3,(H,27,28,30).

What are the key properties of N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide?

N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide has a molecular weight of 444.40 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(difluoromethoxy)-6-isocyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide is sourced from PubChem (CID 153432466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).