4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide

C27H30BrFN6O5 — CID 145256787

IUPAC4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
SMILESO=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)Nc2ccc(-c3cnn(CCC(O)CO)c3)cc2)CC1
InChIInChI=1S/C27H30BrFN6O5/c28-23-13-21(5-6-24(23)29)31-26(33-40)25(38)18-7-10-34(11-8-18)27(39)32-20-3-1-17(2-4-20)19-14-30-35(15-19)12-9-22(37)16-36/h1-6,13-15,18,22,36-37,40H,7-12,16H2,(H,31,33)(H,32,39)
InChIKeyORVDKQUVTPDSLI-UHFFFAOYSA-N
MW617.48 g/mol
LogP3.72
Rot. Bonds9

About 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide

4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide (PubChem CID 145256787) has the molecular formula C27H30BrFN6O5 and a molecular weight of 617.48 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
PubChem CID145256787
Molecular FormulaC27H30BrFN6O5
Molecular Weight617.48 g/mol
Exact Mass616.14
IUPAC Name4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide
SMILESO=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)Nc2ccc(-c3cnn(CCC(O)CO)c3)cc2)CC1
InChIInChI=1S/C27H30BrFN6O5/c28-23-13-21(5-6-24(23)29)31-26(33-40)25(38)18-7-10-34(11-8-18)27(39)32-20-3-1-17(2-4-20)19-14-30-35(15-19)12-9-22(37)16-36/h1-6,13-15,18,22,36-37,40H,7-12,16H2,(H,31,33)(H,32,39)
InChIKeyORVDKQUVTPDSLI-UHFFFAOYSA-N
XLogP3.72
TPSA152.31 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.48
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide?
The IUPAC name of 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) is 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide is O=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)Nc2ccc(-c3cnn(CCC(O)CO)c3)cc2)CC1.
What is the InChIKey of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide?
The InChIKey is ORVDKQUVTPDSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN6O5/c28-23-13-21(5-6-24(23)29)31-26(33-40)25(38)18-7-10-34(11-8-18)27(39)32-20-3-1-17(2-4-20)19-14-30-35(15-19)12-9-22(37)16-36/h1-6,13-15,18,22,36-37,40H,7-12,16H2,(H,31,33)(H,32,39).
What are the key properties of 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide?
4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide has a molecular weight of 617.48 g/mol, XLogP of 3.72, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-fluorophenyl)imino-2-(hydroxyamino)acetyl]-N-[4-[1-(3,4-dihydroxybutyl)pyrazol-4-yl]phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 145256787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).