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

C21H23BF4N2O4 — CID 140861595

IUPAC[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCCN(CCC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23BF4N2O4/c1-2-28(20(30)15-5-7-16(8-6-15)21(24,25)26)12-11-19(29)27-18(22(31)32)13-14-3-9-17(23)10-4-14/h3-10,18,31-32H,2,11-13H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyUGFBYUBXVXRSAT-SFHVURJKSA-N
MW454.23 g/mol
LogP2.44
Rot. Bonds9

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

[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 140861595) has the molecular formula C21H23BF4N2O4 and a molecular weight of 454.23 g/mol. Its IUPAC name is [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid
PubChem CID140861595
Molecular FormulaC21H23BF4N2O4
Molecular Weight454.23 g/mol
Exact Mass454.17
IUPAC Name[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCCN(CCC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H23BF4N2O4/c1-2-28(20(30)15-5-7-16(8-6-15)21(24,25)26)12-11-19(29)27-18(22(31)32)13-14-3-9-17(23)10-4-14/h3-10,18,31-32H,2,11-13H2,1H3,(H,27,29)/t18-/m0/s1
InChIKeyUGFBYUBXVXRSAT-SFHVURJKSA-N
XLogP2.44
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.23
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethoxy]boronic acid
CID 142771971
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
N-(2-cyanoethyl)-N-ethyl-4-(trifluoromethyl)benzamide
CID 54992475
N-[2-(4-fluorophenyl)ethyl]-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanamide
CID 25109287
2-amino-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 22262196
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 113121176
N-ethyl-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]furan-3-carboxamide
CID 4639434
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
N-[2-[acetyl-[2-(4-fluorophenyl)ethyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 113055767
N-[2-[[3-tert-butyl-1-(4-fluorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-ethyl-4-(trifluoromethyl)benzamide
CID 42733451
N-[2-(diethylamino)ethyl]-4-(trifluoromethyl)benzamide
CID 3327071
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 140861595) is [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CCN(CCC(=O)N[C@@H](Cc1ccc(F)cc1)B(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)ethyl]boronic acid?
The InChIKey is UGFBYUBXVXRSAT-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23BF4N2O4/c1-2-28(20(30)15-5-7-16(8-6-15)21(24,25)26)12-11-19(29)27-18(22(31)32)13-14-3-9-17(23)10-4-14/h3-10,18,31-32H,2,11-13H2,1H3,(H,27,29)/t18-/m0/s1.
What are the key properties of [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 454.23 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 140861595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).