[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

C19H25BClF3N2O4 — CID 160802670

IUPAC[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)CCC(=O)[C@@H]1CCN1c1ccc(Cl)cc1C(F)(F)F)B(O)O
InChIInChI=1S/C19H25BClF3N2O4/c1-11(2)9-17(20(29)30)25-18(28)6-5-16(27)15-7-8-26(15)14-4-3-12(21)10-13(14)19(22,23)24/h3-4,10-11,15,17,29-30H,5-9H2,1-2H3,(H,25,28)/t15-,17?/m0/s1
InChIKeySDHCSIXGWKKIJN-MYJWUSKBSA-N
MW448.68 g/mol
LogP2.83
Rot. Bonds9

About [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid

[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 160802670) has the molecular formula C19H25BClF3N2O4 and a molecular weight of 448.68 g/mol. Its IUPAC name is [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID160802670
Molecular FormulaC19H25BClF3N2O4
Molecular Weight448.68 g/mol
Exact Mass448.15
IUPAC Name[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)CC(NC(=O)CCC(=O)[C@@H]1CCN1c1ccc(Cl)cc1C(F)(F)F)B(O)O
InChIInChI=1S/C19H25BClF3N2O4/c1-11(2)9-17(20(29)30)25-18(28)6-5-16(27)15-7-8-26(15)14-4-3-12(21)10-13(14)19(22,23)24/h3-4,10-11,15,17,29-30H,5-9H2,1-2H3,(H,25,28)/t15-,17?/m0/s1
InChIKeySDHCSIXGWKKIJN-MYJWUSKBSA-N
XLogP2.83
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.68
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[[4-[(2S)-1-(4-chloro-2,6-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161388695
[(1R)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 152789803
[(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 152789804
[(1S)-1-[[2-[[(2S)-1-(4-cyano-2-fluorophenyl)azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 153016293
[3-methyl-1-[[2-[[1-[5-(trifluoromethyl)-2-pyridinyl]azetidine-2-carbonyl]amino]acetyl]amino]butyl]boronic acid
CID 149078609
[(1S)-1-[[(2R)-2-(cyclopropylmethyl)-4-[(2S)-1-(3,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 162109734
[1-[[4-[1-(4-cyano-2-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-(1-cyclopropylazetidin-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-methylborinic acid;[1-[[4-[1-(5-fluoropyrimidin-2-yl)azetidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[3-methyl-1-[[4-oxo-4-[1-(2,4,5-trifluorophenyl)azetidin-2-yl]butanoyl]amino]butyl]boronic acid
CID 159666511
[1-[[4-(2,5-dichloro-4-deuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 159552392
[1-[[4-[1-(2-chloro-4-methylphenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[2-(cyclopropylmethyl)-4-[1-(5-methyl-2-pyridinyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid;[1-[[2-(difluoromethoxymethyl)-4-[1-(4-fluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-[1-(2,4-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid;[1-[[4-[1-(2,5-difluorophenyl)azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 161455488
[1-[[2-(cyclopropylmethyl)-4-oxo-4-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]azetidin-2-yl]butanoyl]amino]-3-methylbutyl]boronic acid
CID 161455493
1-[4-chloro-2-(trifluoromethyl)phenyl]-N,2,3-trimethylpiperidin-4-amine
CID 79396868
[1-[[4-(3,6-dichloro-2,4-dideuteriophenyl)-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid
CID 159552394

Frequently Asked Questions

What is the IUPAC name of [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid (CID 160802670) is [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)CC(NC(=O)CCC(=O)[C@@H]1CCN1c1ccc(Cl)cc1C(F)(F)F)B(O)O.
What is the InChIKey of [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is SDHCSIXGWKKIJN-MYJWUSKBSA-N. The full InChI is InChI=1S/C19H25BClF3N2O4/c1-11(2)9-17(20(29)30)25-18(28)6-5-16(27)15-7-8-26(15)14-4-3-12(21)10-13(14)19(22,23)24/h3-4,10-11,15,17,29-30H,5-9H2,1-2H3,(H,25,28)/t15-,17?/m0/s1.
What are the key properties of [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid?
[1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 448.68 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-[(2S)-1-[4-chloro-2-(trifluoromethyl)phenyl]azetidin-2-yl]-4-oxobutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 160802670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).