[(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid

C20H22BF3N2O4 — CID 140861748

IUPAC[(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)Cc2ccc(NC(=O)C(F)(F)F)cc2)B(O)O)c(C)c1
InChIInChI=1S/C20H22BF3N2O4/c1-12-3-6-15(13(2)9-12)11-17(21(29)30)26-18(27)10-14-4-7-16(8-5-14)25-19(28)20(22,23)24/h3-9,17,29-30H,10-11H2,1-2H3,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyKJWILCFZWSKQOJ-KRWDZBQOSA-N
MW422.21 g/mol
LogP2.09
Rot. Bonds7

About [(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid

[(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid (PubChem CID 140861748) has the molecular formula C20H22BF3N2O4 and a molecular weight of 422.21 g/mol. Its IUPAC name is [(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid
PubChem CID140861748
Molecular FormulaC20H22BF3N2O4
Molecular Weight422.21 g/mol
Exact Mass422.16
IUPAC Name[(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)Cc2ccc(NC(=O)C(F)(F)F)cc2)B(O)O)c(C)c1
InChIInChI=1S/C20H22BF3N2O4/c1-12-3-6-15(13(2)9-12)11-17(21(29)30)26-18(27)10-14-4-7-16(8-5-14)25-19(28)20(22,23)24/h3-9,17,29-30H,10-11H2,1-2H3,(H,25,28)(H,26,27)/t17-/m0/s1
InChIKeyKJWILCFZWSKQOJ-KRWDZBQOSA-N
XLogP2.09
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.21
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid (CID 140861748) is [(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)Cc2ccc(NC(=O)C(F)(F)F)cc2)B(O)O)c(C)c1.
What is the InChIKey of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid?
The InChIKey is KJWILCFZWSKQOJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22BF3N2O4/c1-12-3-6-15(13(2)9-12)11-17(21(29)30)26-18(27)10-14-4-7-16(8-5-14)25-19(28)20(22,23)24/h3-9,17,29-30H,10-11H2,1-2H3,(H,25,28)(H,26,27)/t17-/m0/s1.
What are the key properties of [(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid?
[(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid has a molecular weight of 422.21 g/mol, XLogP of 2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,4-dimethylphenyl)-1-[[2-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140861748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).