N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide

C20H19BrFN5O3 — CID 154996796

IUPACN-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide
SMILESO=C(C[C@@H](Cc1ccc(Br)cc1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO
InChIInChI=1S/C20H19BrFN5O3/c21-15-5-1-13(2-6-15)9-18(10-19(28)25-30)27-12-17(24-26-27)11-23-20(29)14-3-7-16(22)8-4-14/h1-8,12,18,30H,9-11H2,(H,23,29)(H,25,28)/t18-/m1/s1
InChIKeyHLBBVGOMFTWKOE-GOSISDBHSA-N
MW476.31 g/mol
LogP2.79
Rot. Bonds8

About N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide

N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide (PubChem CID 154996796) has the molecular formula C20H19BrFN5O3 and a molecular weight of 476.31 g/mol. Its IUPAC name is N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide
PubChem CID154996796
Molecular FormulaC20H19BrFN5O3
Molecular Weight476.31 g/mol
Exact Mass475.07
IUPAC NameN-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide
SMILESO=C(C[C@@H](Cc1ccc(Br)cc1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO
InChIInChI=1S/C20H19BrFN5O3/c21-15-5-1-13(2-6-15)9-18(10-19(28)25-30)27-12-17(24-26-27)11-23-20(29)14-3-7-16(22)8-4-14/h1-8,12,18,30H,9-11H2,(H,23,29)(H,25,28)/t18-/m1/s1
InChIKeyHLBBVGOMFTWKOE-GOSISDBHSA-N
XLogP2.79
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.31
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide 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

4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 154647394
4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 154997318
N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
CID 154997041
N-[[1-[(2R)-4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
CID 155008888
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 163416737
N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
CID 154997276
4-bromo-N-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866880
4-bromo-N-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]benzamide
CID 2530960
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
(2S)-2-[4-[[[3-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methylcarbamoyl]benzoyl]amino]methyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
CID 71733510
N-[(4-bromo-2-pyridinyl)methyl]-4-fluorobenzamide
CID 59437298
(3R)-N-hydroxy-4-naphthalen-2-yl-3-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 164530799

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide?
The IUPAC name of N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide (CID 154996796) is N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide.
What is the SMILES notation for N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide?
The canonical SMILES for N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide is O=C(C[C@@H](Cc1ccc(Br)cc1)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO.
What is the InChIKey of N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide?
The InChIKey is HLBBVGOMFTWKOE-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19BrFN5O3/c21-15-5-1-13(2-6-15)9-18(10-19(28)25-30)27-12-17(24-26-27)11-23-20(29)14-3-7-16(22)8-4-14/h1-8,12,18,30H,9-11H2,(H,23,29)(H,25,28)/t18-/m1/s1.
What are the key properties of N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide?
N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide has a molecular weight of 476.31 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide is sourced from PubChem (CID 154996796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).