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

C22H23BrF2N4O3 — CID 126593602

IUPAC4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
SMILESO=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)NCCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23BrF2N4O3/c23-18-13-17(5-6-19(18)25)27-21(28-32)20(30)15-8-11-29(12-9-15)22(31)26-10-7-14-1-3-16(24)4-2-14/h1-6,13,15,32H,7-12H2,(H,26,31)(H,27,28)
InChIKeyIOEUIGIVPJTOGM-UHFFFAOYSA-N
MW509.35 g/mol
LogP3.97
Rot. Bonds6

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

4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide (PubChem CID 126593602) has the molecular formula C22H23BrF2N4O3 and a molecular weight of 509.35 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
PubChem CID126593602
Molecular FormulaC22H23BrF2N4O3
Molecular Weight509.35 g/mol
Exact Mass508.09
IUPAC Name4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide
SMILESO=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)NCCc2ccc(F)cc2)CC1
InChIInChI=1S/C22H23BrF2N4O3/c23-18-13-17(5-6-19(18)25)27-21(28-32)20(30)15-8-11-29(12-9-15)22(31)26-10-7-14-1-3-16(24)4-2-14/h1-6,13,15,32H,7-12H2,(H,26,31)(H,27,28)
InChIKeyIOEUIGIVPJTOGM-UHFFFAOYSA-N
XLogP3.97
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.35
LogP ≤ 53.97
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-[(4-fluorophenyl)methyl]piperidine-1-carboxamide
CID 126593163
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-(methylamino)phenyl]piperidine-1-carboxamide
CID 145256925
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-[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
2-[4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]piperidin-1-yl]-N-methyl-1,3-thiazole-4-carboxamide
CID 126593139
N-[2-(4-chlorophenyl)ethyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109096
N-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108891864
N-[2-(4-fluorophenyl)ethyl]-3-methylpiperidine-1-carboxamide
CID 108902116
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108902115
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(3-cyanophenyl)piperidine-1-carboxamide
CID 126592801
methyl 1-[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253585

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide (CID 126593602) is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide is O=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)NCCc2ccc(F)cc2)CC1.
What is the InChIKey of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
The InChIKey is IOEUIGIVPJTOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N4O3/c23-18-13-17(5-6-19(18)25)27-21(28-32)20(30)15-8-11-29(12-9-15)22(31)26-10-7-14-1-3-16(24)4-2-14/h1-6,13,15,32H,7-12H2,(H,26,31)(H,27,28).
What are the key properties of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide?
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide has a molecular weight of 509.35 g/mol, XLogP of 3.97, 6 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-[2-(4-fluorophenyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 126593602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).