[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid

C21H23BF4N2O5 — CID 142771971

IUPAC[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid
SMILESCCN(CCC(=O)N[C@@H](Cc1ccc(F)cc1)OB(O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23BF4N2O5/c1-2-28(20(30)15-5-7-16(8-6-15)21(24,25)26)12-11-18(29)27-19(33-22(31)32)13-14-3-9-17(23)10-4-14/h3-10,19,31-32H,2,11-13H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyUWYWIFBYMVFFTK-LJQANCHMSA-N
MW470.23 g/mol
LogP2.37
Rot. Bonds10

About [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid

[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid (PubChem CID 142771971) has the molecular formula C21H23BF4N2O5 and a molecular weight of 470.23 g/mol. Its IUPAC name is [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid
PubChem CID142771971
Molecular FormulaC21H23BF4N2O5
Molecular Weight470.23 g/mol
Exact Mass470.16
IUPAC Name[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid
SMILESCCN(CCC(=O)N[C@@H](Cc1ccc(F)cc1)OB(O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23BF4N2O5/c1-2-28(20(30)15-5-7-16(8-6-15)21(24,25)26)12-11-18(29)27-19(33-22(31)32)13-14-3-9-17(23)10-4-14/h3-10,19,31-32H,2,11-13H2,1H3,(H,27,29)/t19-/m1/s1
InChIKeyUWYWIFBYMVFFTK-LJQANCHMSA-N
XLogP2.37
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.23
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid?
The IUPAC name of [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid (CID 142771971) is [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid.
What is the SMILES notation for [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid?
The canonical SMILES for [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid is CCN(CCC(=O)N[C@@H](Cc1ccc(F)cc1)OB(O)O)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid?
The InChIKey is UWYWIFBYMVFFTK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23BF4N2O5/c1-2-28(20(30)15-5-7-16(8-6-15)21(24,25)26)12-11-18(29)27-19(33-22(31)32)13-14-3-9-17(23)10-4-14/h3-10,19,31-32H,2,11-13H2,1H3,(H,27,29)/t19-/m1/s1.
What are the key properties of [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid?
[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid has a molecular weight of 470.23 g/mol, XLogP of 2.37, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid is sourced from PubChem (CID 142771971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).