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

C21H23BrFN5O3 — CID 145256925

IUPAC4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide
SMILESCNc1ccc(NC(=O)N2CCC(C(=O)/C(=N/c3ccc(F)c(Br)c3)NO)CC2)cc1
InChIInChI=1S/C21H23BrFN5O3/c1-24-14-2-4-15(5-3-14)26-21(30)28-10-8-13(9-11-28)19(29)20(27-31)25-16-6-7-18(23)17(22)12-16/h2-7,12-13,24,31H,8-11H2,1H3,(H,25,27)(H,26,30)
InChIKeyZLVMVZQKFYNZLV-UHFFFAOYSA-N
MW492.35 g/mol
LogP4.15
Rot. Bonds5

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

4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide (PubChem CID 145256925) has the molecular formula C21H23BrFN5O3 and a molecular weight of 492.35 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide
PubChem CID145256925
Molecular FormulaC21H23BrFN5O3
Molecular Weight492.35 g/mol
Exact Mass491.10
IUPAC Name4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide
SMILESCNc1ccc(NC(=O)N2CCC(C(=O)/C(=N/c3ccc(F)c(Br)c3)NO)CC2)cc1
InChIInChI=1S/C21H23BrFN5O3/c1-24-14-2-4-15(5-3-14)26-21(30)28-10-8-13(9-11-28)19(29)20(27-31)25-16-6-7-18(23)17(22)12-16/h2-7,12-13,24,31H,8-11H2,1H3,(H,25,27)(H,26,30)
InChIKeyZLVMVZQKFYNZLV-UHFFFAOYSA-N
XLogP4.15
TPSA106.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.35
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide 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-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
CID 145256911
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
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
CID 145256787
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
CID 126593602
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-2-oxo-2-[1-(phenylsulfamoyl)piperidin-4-yl]ethanimidamide
CID 162650443
N-benzyl-4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidine-1-carbothioamide
CID 145256777
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(5-cyano-3-pyridinyl)piperidine-1-carboxamide
CID 126592781
2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 126593139
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide
CID 126592801
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
CID 126592772
4-[(2Z)-2-(3-bromo-4-fluoroanilino)-2-iodoiminoacetyl]-N-(6-cyano-5-methoxy-3-pyridinyl)piperidine-1-carboxamide
CID 126593109
N-(4-bromo-3-fluorophenyl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 171854816

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide (CID 145256925) is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide is CNc1ccc(NC(=O)N2CCC(C(=O)/C(=N/c3ccc(F)c(Br)c3)NO)CC2)cc1.
What is the InChIKey of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide?
The InChIKey is ZLVMVZQKFYNZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrFN5O3/c1-24-14-2-4-15(5-3-14)26-21(30)28-10-8-13(9-11-28)19(29)20(27-31)25-16-6-7-18(23)17(22)12-16/h2-7,12-13,24,31H,8-11H2,1H3,(H,25,27)(H,26,30).
What are the key properties of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide?
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide has a molecular weight of 492.35 g/mol, XLogP of 4.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 145256925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).