1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one

C20H25F3N2O3 — CID 139518094

IUPAC1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one
SMILESCC(C)(O)CC(=O)CCCc1nc2cccc(OC(F)(F)F)c2n1C1CCC1
InChIInChI=1S/C20H25F3N2O3/c1-19(2,27)12-14(26)8-4-11-17-24-15-9-5-10-16(28-20(21,22)23)18(15)25(17)13-6-3-7-13/h5,9-10,13,27H,3-4,6-8,11-12H2,1-2H3
InChIKeyGYLJVKIRHQENEP-UHFFFAOYSA-N
MW398.43 g/mol
LogP4.71
Rot. Bonds8

About 1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one

1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one (PubChem CID 139518094) has the molecular formula C20H25F3N2O3 and a molecular weight of 398.43 g/mol. Its IUPAC name is 1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one.

Molecular Properties

Compound Name1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one
PubChem CID139518094
Molecular FormulaC20H25F3N2O3
Molecular Weight398.43 g/mol
Exact Mass398.18
IUPAC Name1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one
SMILESCC(C)(O)CC(=O)CCCc1nc2cccc(OC(F)(F)F)c2n1C1CCC1
InChIInChI=1S/C20H25F3N2O3/c1-19(2,27)12-14(26)8-4-11-17-24-15-9-5-10-16(28-20(21,22)23)18(15)25(17)13-6-3-7-13/h5,9-10,13,27H,3-4,6-8,11-12H2,1-2H3
InChIKeyGYLJVKIRHQENEP-UHFFFAOYSA-N
XLogP4.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one?
The IUPAC name of 1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one (CID 139518094) is 1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one.
What is the SMILES notation for 1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one?
The canonical SMILES for 1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one is CC(C)(O)CC(=O)CCCc1nc2cccc(OC(F)(F)F)c2n1C1CCC1.
What is the InChIKey of 1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one?
The InChIKey is GYLJVKIRHQENEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O3/c1-19(2,27)12-14(26)8-4-11-17-24-15-9-5-10-16(28-20(21,22)23)18(15)25(17)13-6-3-7-13/h5,9-10,13,27H,3-4,6-8,11-12H2,1-2H3.
What are the key properties of 1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one?
1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one has a molecular weight of 398.43 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one is sourced from PubChem (CID 139518094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).