[1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid

C19H19BF3N3O3 — CID 78135095

IUPAC[1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid
SMILESO=C(CCn1cnc2ccccc21)NC(Cc1cccc(C(F)(F)F)c1)B(O)O
InChIInChI=1S/C19H19BF3N3O3/c21-19(22,23)14-5-3-4-13(10-14)11-17(20(28)29)25-18(27)8-9-26-12-24-15-6-1-2-7-16(15)26/h1-7,10,12,17,28-29H,8-9,11H2,(H,25,27)
InChIKeyHKNZYBCEIUHVFJ-UHFFFAOYSA-N
MW405.19 g/mol
LogP2.18
Rot. Bonds7

About [1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid

[1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid (PubChem CID 78135095) has the molecular formula C19H19BF3N3O3 and a molecular weight of 405.19 g/mol. Its IUPAC name is [1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid.

Molecular Properties

Compound Name[1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid
PubChem CID78135095
Molecular FormulaC19H19BF3N3O3
Molecular Weight405.19 g/mol
Exact Mass405.15
IUPAC Name[1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid
SMILESO=C(CCn1cnc2ccccc21)NC(Cc1cccc(C(F)(F)F)c1)B(O)O
InChIInChI=1S/C19H19BF3N3O3/c21-19(22,23)14-5-3-4-13(10-14)11-17(20(28)29)25-18(27)8-9-26-12-24-15-6-1-2-7-16(15)26/h1-7,10,12,17,28-29H,8-9,11H2,(H,25,27)
InChIKeyHKNZYBCEIUHVFJ-UHFFFAOYSA-N
XLogP2.18
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 744841
3-(benzimidazol-1-yl)-N-(1-hydroxy-3,3-dimethylbutan-2-yl)propanamide
CID 122230767
3-(benzimidazol-1-yl)-N-benzylpropanamide
CID 4972644
methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate
CID 60675736
3-(benzimidazol-1-yl)-N-[1-(4-ethylphenyl)ethyl]propanamide
CID 134012965
3-(benzimidazol-1-yl)-N-[3-(methylcarbamoylamino)phenyl]propanamide
CID 37294247
2-[4-(benzimidazol-1-yl)phenyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 67021639
2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid
CID 79789545
2-(benzimidazol-1-yl)-N-[[3-[2-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2-(benzimidazol-1-yl)-N-[[3-[3-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 87834703
3-(benzimidazol-1-yl)-N-(1-cyclohexyl-2-hydroxyethyl)propanamide
CID 122230769
3-(benzimidazol-1-yl)-N-[3-[2-(1-methylbenzimidazol-2-yl)ethyl]phenyl]propanamide
CID 46328435
3-[3-(benzimidazol-1-yl)propanoylamino]-2-hydroxypropanoic acid
CID 66167640

Frequently Asked Questions

What is the IUPAC name of [1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid?
The IUPAC name of [1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid (CID 78135095) is [1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid.
What is the SMILES notation for [1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid?
The canonical SMILES for [1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid is O=C(CCn1cnc2ccccc21)NC(Cc1cccc(C(F)(F)F)c1)B(O)O.
What is the InChIKey of [1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid?
The InChIKey is HKNZYBCEIUHVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF3N3O3/c21-19(22,23)14-5-3-4-13(10-14)11-17(20(28)29)25-18(27)8-9-26-12-24-15-6-1-2-7-16(15)26/h1-7,10,12,17,28-29H,8-9,11H2,(H,25,27).
What are the key properties of [1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid?
[1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid has a molecular weight of 405.19 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid is sourced from PubChem (CID 78135095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).