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

C20H20F4N4O2 — CID 153432478

IUPACN-[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
InChIInChI=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)
InChIKeySYRYTIBVIRSDMF-UHFFFAOYSA-N
MW424.40 g/mol
LogP5.11
Rot. Bonds5

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 NameN-[6-isocyano-4-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
PubChem CID153432478
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC NameN-[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
InChIInChI=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)
InChIKeySYRYTIBVIRSDMF-UHFFFAOYSA-N
XLogP5.11
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.40
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-cyclopropyl-N-(4-methoxy-1-methylbenzimidazol-2-yl)-2-pyrrolidin-1-ylacetamide
CID 164632663
3-cyclopentyl-N-[2-oxo-5-(trifluoromethoxy)-1-(trifluoromethyl)-3H-imidazo[1,2-a]benzimidazol-1-yl]propanamide
CID 136960920
N-[1-tert-butyl-6-(difluoromethoxy)benzimidazol-2-yl]-3-cyclopropyl-3-methylbutanamide
CID 139487068
N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
CID 139487087
N-[6-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
CID 139487092
N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
CID 139487133
N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487152
N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-4,4,4-trifluoro-3,3-dimethylbutanamide
CID 139487154
N-(1-tert-butyl-6-cyano-4-methoxybenzimidazol-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 139487158
4,4,4-trifluoro-N-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487161
N-[6-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487189
N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487191

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).