4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

C21H21BrF2N4O3 — CID 126593163

IUPAC4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
SMILESO=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21BrF2N4O3/c22-17-11-16(5-6-18(17)24)26-20(27-31)19(29)14-7-9-28(10-8-14)21(30)25-12-13-1-3-15(23)4-2-13/h1-6,11,14,31H,7-10,12H2,(H,25,30)(H,26,27)
InChIKeyGAZPUUUWDYJNMR-UHFFFAOYSA-N
MW495.32 g/mol
LogP3.93
Rot. Bonds5

About 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide

4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide (PubChem CID 126593163) has the molecular formula C21H21BrF2N4O3 and a molecular weight of 495.32 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
PubChem CID126593163
Molecular FormulaC21H21BrF2N4O3
Molecular Weight495.32 g/mol
Exact Mass494.08
IUPAC Name4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
SMILESO=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)NCc2ccc(F)cc2)CC1
InChIInChI=1S/C21H21BrF2N4O3/c22-17-11-16(5-6-18(17)24)26-20(27-31)19(29)14-7-9-28(10-8-14)21(30)25-12-13-1-3-15(23)4-2-13/h1-6,11,14,31H,7-10,12H2,(H,25,30)(H,26,27)
InChIKeyGAZPUUUWDYJNMR-UHFFFAOYSA-N
XLogP3.93
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
CID 126593602
N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide
CID 145256777
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide
CID 145256925
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-4-yl]phenyl]piperidine-1-carboxamide
CID 126593061
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-2-oxo-2-[1-(phenylsulfamoyl)piperidin-4-yl]ethanimidamide
CID 162650443
1-[(4-bromo-3-fluorophenyl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122001837
2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 126593139
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide
CID 126592801
N-[[3-[[(4-fluorophenyl)methylcarbamoylamino]methyl]phenyl]methyl]pyrrolidine-1-carboxamide
CID 23933937
4,4-difluoro-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 154575378
N-[(4-fluorophenyl)methyl]-4-(2-methoxyethoxy)piperidine-1-carboxamide
CID 91918293

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide (CID 126593163) is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide is O=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)NCc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
The InChIKey is GAZPUUUWDYJNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF2N4O3/c22-17-11-16(5-6-18(17)24)26-20(27-31)19(29)14-7-9-28(10-8-14)21(30)25-12-13-1-3-15(23)4-2-13/h1-6,11,14,31H,7-10,12H2,(H,25,30)(H,26,27).
What are the key properties of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide?
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide has a molecular weight of 495.32 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[(4-fluorophenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 126593163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).