5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one

C21H22F3N3O2 — CID 126572491

IUPAC5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccc3nc(C4CCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIInChI=1S/C21H22F3N3O2/c1-13-10-16(12-26(2)20(13)28)15-6-7-17-18(11-15)27(8-9-29-21(22,23)24)19(25-17)14-4-3-5-14/h6-7,10-12,14H,3-5,8-9H2,1-2H3
InChIKeyZZBQBDHKQBSQBI-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.51
Rot. Bonds5

About 5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one

5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one (PubChem CID 126572491) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
PubChem CID126572491
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccc3nc(C4CCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O
InChIInChI=1S/C21H22F3N3O2/c1-13-10-16(12-26(2)20(13)28)15-6-7-17-18(11-15)27(8-9-29-21(22,23)24)19(25-17)14-4-3-5-14/h6-7,10-12,14H,3-5,8-9H2,1-2H3
InChIKeyZZBQBDHKQBSQBI-UHFFFAOYSA-N
XLogP4.51
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one (CID 126572491) is 5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2ccc3nc(C4CCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O.
What is the InChIKey of 5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is ZZBQBDHKQBSQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-13-10-16(12-26(2)20(13)28)15-6-7-17-18(11-15)27(8-9-29-21(22,23)24)19(25-17)14-4-3-5-14/h6-7,10-12,14H,3-5,8-9H2,1-2H3.
What are the key properties of 5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one?
5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 405.42 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyclobutyl-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 126572491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).