N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide

C19H20F4N4O2 — CID 153432447

IUPACN-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
SMILES[C-]#[N+]c1cc(OC)c2nc(NC(=O)CC3CC(F)(F)C3(F)F)n(C(C)(C)C)c2c1
InChIInChI=1S/C19H20F4N4O2/c1-17(2,3)27-12-7-11(24-4)8-13(29-5)15(12)26-16(27)25-14(28)6-10-9-18(20,21)19(10,22)23/h7-8,10H,6,9H2,1-3,5H3,(H,25,26,28)
InChIKeyNKGWNMVONJHENN-UHFFFAOYSA-N
MW412.39 g/mol
LogP4.97
Rot. Bonds4

About N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide

N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide (PubChem CID 153432447) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide.

Molecular Properties

Compound NameN-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
PubChem CID153432447
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC NameN-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide
SMILES[C-]#[N+]c1cc(OC)c2nc(NC(=O)CC3CC(F)(F)C3(F)F)n(C(C)(C)C)c2c1
InChIInChI=1S/C19H20F4N4O2/c1-17(2,3)27-12-7-11(24-4)8-13(29-5)15(12)26-16(27)25-14(28)6-10-9-18(20,21)19(10,22)23/h7-8,10H,6,9H2,1-3,5H3,(H,25,26,28)
InChIKeyNKGWNMVONJHENN-UHFFFAOYSA-N
XLogP4.97
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.97
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
tert-butyl 2-(difluoromethyl)-4-methoxy-1H-benzimidazol-6-yl-carbamate
CID 66698048
N-[6-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
CID 129064913
N-[6-(difluoromethoxy)-4-fluoro-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
CID 129064916
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-[4-fluoro-6-methoxy-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487122
N-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-3-hydroxy-3-methylbutanamide
CID 139487133
N-[1-tert-butyl-6-(difluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487139
N-[6-cyano-4-(difluoromethoxy)-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487152

Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?
The IUPAC name of N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide (CID 153432447) is N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide.
What is the SMILES notation for N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?
The canonical SMILES for N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide is [C-]#[N+]c1cc(OC)c2nc(NC(=O)CC3CC(F)(F)C3(F)F)n(C(C)(C)C)c2c1.
What is the InChIKey of N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?
The InChIKey is NKGWNMVONJHENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c1-17(2,3)27-12-7-11(24-4)8-13(29-5)15(12)26-16(27)25-14(28)6-10-9-18(20,21)19(10,22)23/h7-8,10H,6,9H2,1-3,5H3,(H,25,26,28).
What are the key properties of N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide?
N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide has a molecular weight of 412.39 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butyl-6-isocyano-4-methoxybenzimidazol-2-yl)-2-(2,2,3,3-tetrafluorocyclobutyl)acetamide is sourced from PubChem (CID 153432447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).