N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide

C19H21F3N4O2 — CID 153432469

IUPACN-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILES[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)C)n(C3CCC3)c2c1OC(F)(F)F
InChIInChI=1S/C19H21F3N4O2/c1-18(2,3)10-14(27)25-17-24-12-8-9-13(23-4)16(28-19(20,21)22)15(12)26(17)11-6-5-7-11/h8-9,11H,5-7,10H2,1-3H3,(H,24,25,27)
InChIKeyBSWIMRKCTOTCCU-UHFFFAOYSA-N
MW394.40 g/mol
LogP5.59
Rot. Bonds4

About N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide

N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide (PubChem CID 153432469) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide
PubChem CID153432469
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC NameN-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide
SMILES[C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)C)n(C3CCC3)c2c1OC(F)(F)F
InChIInChI=1S/C19H21F3N4O2/c1-18(2,3)10-14(27)25-17-24-12-8-9-13(23-4)16(28-19(20,21)22)15(12)26(17)11-6-5-7-11/h8-9,11H,5-7,10H2,1-3H3,(H,24,25,27)
InChIKeyBSWIMRKCTOTCCU-UHFFFAOYSA-N
XLogP5.59
TPSA60.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.40
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyclobutyl-6-(1-hydroxycyclobutyl)-7-(trifluoromethyl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487083
N-(1-cyclobutyl-6-methylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118941483
N-(1-cyclobutyl-7-fluoro-6-methoxybenzimidazol-2-yl)-3-hydroxy-3-methylbutanamide
CID 129075871
[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)imidazo[4,5-b]pyridin-5-yl]carbamic acid
CID 118692468
N-(5-amino-3-cyclobutylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;methane;hydrochloride
CID 160628655
3-cyclobutyl-N-(1-cyclobutyl-6-isocyanobenzimidazol-2-yl)-3-hydroxybutanamide
CID 140706446
N-(6-cyano-1-cyclobutylbenzimidazol-2-yl)-3,3-dimethylbutanamide
CID 118938285
3,3-dimethyl-N-(4,5,6-trichloro-1-cyclobutyl-7-methoxybenzimidazol-2-yl)butanamide
CID 139487210
CID 158843859
CID 158843859
N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-hydroxy-3-methylbutanamide
CID 90448058
N-(3-cyclobutyl-5-pyridin-3-ylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide;hydrochloride
CID 118692456
N-[1-cyclobutyl-6-(3-fluorooxetan-3-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 139487147

Frequently Asked Questions

What is the IUPAC name of N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide (CID 153432469) is N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide is [C-]#[N+]c1ccc2nc(NC(=O)CC(C)(C)C)n(C3CCC3)c2c1OC(F)(F)F.
What is the InChIKey of N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide?
The InChIKey is BSWIMRKCTOTCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-18(2,3)10-14(27)25-17-24-12-8-9-13(23-4)16(28-19(20,21)22)15(12)26(17)11-6-5-7-11/h8-9,11H,5-7,10H2,1-3H3,(H,24,25,27).
What are the key properties of N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide?
N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide has a molecular weight of 394.40 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclobutyl-6-isocyano-7-(trifluoromethoxy)benzimidazol-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 153432469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).