ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate

C21H28FN3O3 — CID 118938194

IUPACethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate
SMILESCCOC(=O)Cc1ccc2nc(NC(=O)CC(C)(C)C)n(C3CCC3)c2c1F
InChIInChI=1S/C21H28FN3O3/c1-5-28-17(27)11-13-9-10-15-19(18(13)22)25(14-7-6-8-14)20(23-15)24-16(26)12-21(2,3)4/h9-10,14H,5-8,11-12H2,1-4H3,(H,23,24,26)
InChIKeyLEXAAELZVXYAAB-UHFFFAOYSA-N
MW389.47 g/mol
LogP4.38
Rot. Bonds6

About ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate

ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate (PubChem CID 118938194) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate
PubChem CID118938194
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Nameethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate
SMILESCCOC(=O)Cc1ccc2nc(NC(=O)CC(C)(C)C)n(C3CCC3)c2c1F
InChIInChI=1S/C21H28FN3O3/c1-5-28-17(27)11-13-9-10-15-19(18(13)22)25(14-7-6-8-14)20(23-15)24-16(26)12-21(2,3)4/h9-10,14H,5-8,11-12H2,1-4H3,(H,23,24,26)
InChIKeyLEXAAELZVXYAAB-UHFFFAOYSA-N
XLogP4.38
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate (CID 118938194) is ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate is CCOC(=O)Cc1ccc2nc(NC(=O)CC(C)(C)C)n(C3CCC3)c2c1F.
What is the InChIKey of ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate?
The InChIKey is LEXAAELZVXYAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-5-28-17(27)11-13-9-10-15-19(18(13)22)25(14-7-6-8-14)20(23-15)24-16(26)12-21(2,3)4/h9-10,14H,5-8,11-12H2,1-4H3,(H,23,24,26).
What are the key properties of ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate?
ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate has a molecular weight of 389.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyclobutyl-2-(3,3-dimethylbutanoylamino)-4-fluorobenzimidazol-5-yl]acetate is sourced from PubChem (CID 118938194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).