8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one

C27H39FN2O2 — CID 152785222

IUPAC8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one
SMILESCOC(C)(c1cc(F)c2nc(CCCCC(=O)CC(C)(C)C)n(C3CCC3)c2c1)C1CC1
InChIInChI=1S/C27H39FN2O2/c1-26(2,3)17-21(31)11-6-7-12-24-29-25-22(28)15-19(27(4,32-5)18-13-14-18)16-23(25)30(24)20-9-8-10-20/h15-16,18,20H,6-14,17H2,1-5H3
InChIKeyRURQOGKFOFQAST-UHFFFAOYSA-N
MW442.62 g/mol
LogP6.89
Rot. Bonds10

About 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one

8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one (PubChem CID 152785222) has the molecular formula C27H39FN2O2 and a molecular weight of 442.62 g/mol. Its IUPAC name is 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one.

Molecular Properties

Compound Name8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one
PubChem CID152785222
Molecular FormulaC27H39FN2O2
Molecular Weight442.62 g/mol
Exact Mass442.30
IUPAC Name8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one
SMILESCOC(C)(c1cc(F)c2nc(CCCCC(=O)CC(C)(C)C)n(C3CCC3)c2c1)C1CC1
InChIInChI=1S/C27H39FN2O2/c1-26(2,3)17-21(31)11-6-7-12-24-29-25-22(28)15-19(27(4,32-5)18-13-14-18)16-23(25)30(24)20-9-8-10-20/h15-16,18,20H,6-14,17H2,1-5H3
InChIKeyRURQOGKFOFQAST-UHFFFAOYSA-N
XLogP6.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one with MolForge

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Related Compounds

US10179123, Example 2-9
CID 124188346
Methyl 2-[3-(4-fluorophenyl)-3-oxopropyl]-1-(2-methylpropyl)benzimidazole-5-carboxylate
CID 139254834
Ethyl 2-cyclopropyl-3-[(2-fluorophenyl)methyl]benzimidazole-5-carboxylate
CID 9880973
methyl 2-((4-(2-fluorophenyl)piperidin-1-yl)methyl)-1-methyl-1H-benzo[d]imidazole-5-carboxylate
CID 69164151
N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-difluorocyclopentane-1-carboxamide
CID 118938317
(1S)-N-[1-cyclobutyl-7-fluoro-6-(2-hydroxy-2-methylpropyl)benzimidazol-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
CID 118938404
N-[1-cyclobutyl-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-fluoro-3-methylcyclopentane-1-carboxamide
CID 118941504
methyl 2-[(4-fluorophenyl)methyl]-1-[(1R,5R)-3,3,5-trimethylcyclohexyl]benzimidazole-5-carboxylate
CID 124188293
N-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3,3-dimethylbutanamide
CID 129064807
N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2-(3-fluoro-3-methylcyclobutyl)acetamide
CID 129064809
N-(1-Cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)-1H-benzo[d]imidazol-2-yl)-3,3-dimethylbutanamide
CID 129064810
(2S)-N-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-2,3-dimethylbutanamide
CID 129064814

Frequently Asked Questions

What is the IUPAC name of 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one?
The IUPAC name of 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one (CID 152785222) is 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one.
What is the SMILES notation for 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one?
The canonical SMILES for 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one is COC(C)(c1cc(F)c2nc(CCCCC(=O)CC(C)(C)C)n(C3CCC3)c2c1)C1CC1.
What is the InChIKey of 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one?
The InChIKey is RURQOGKFOFQAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FN2O2/c1-26(2,3)17-21(31)11-6-7-12-24-29-25-22(28)15-19(27(4,32-5)18-13-14-18)16-23(25)30(24)20-9-8-10-20/h15-16,18,20H,6-14,17H2,1-5H3.
What are the key properties of 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one?
8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one has a molecular weight of 442.62 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-cyclobutyl-6-(1-cyclopropyl-1-methoxyethyl)-4-fluorobenzimidazol-2-yl]-2,2-dimethyloctan-4-one is sourced from PubChem (CID 152785222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).