4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

C27H26F4N2O4 — CID 87356388

IUPAC4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1)NO
InChIInChI=1S/C27H26F4N2O4/c28-19-10-12-21(23(30)15-19)27(36,22-13-11-20(29)16-24(22)31)18-8-6-17(7-9-18)26(35)32-14-4-2-1-3-5-25(34)33-37/h6-13,15-16,36-37H,1-5,14H2,(H,32,35)(H,33,34)
InChIKeyHVADYLZKKIMJME-UHFFFAOYSA-N
MW518.51 g/mol
LogP4.71
Rot. Bonds11

About 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide

4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (PubChem CID 87356388) has the molecular formula C27H26F4N2O4 and a molecular weight of 518.51 g/mol. Its IUPAC name is 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.

Molecular Properties

Compound Name4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
PubChem CID87356388
Molecular FormulaC27H26F4N2O4
Molecular Weight518.51 g/mol
Exact Mass518.18
IUPAC Name4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide
SMILESO=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1)NO
InChIInChI=1S/C27H26F4N2O4/c28-19-10-12-21(23(30)15-19)27(36,22-13-11-20(29)16-24(22)31)18-8-6-17(7-9-18)26(35)32-14-4-2-1-3-5-25(34)33-37/h6-13,15-16,36-37H,1-5,14H2,(H,32,35)(H,33,34)
InChIKeyHVADYLZKKIMJME-UHFFFAOYSA-N
XLogP4.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide 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-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The IUPAC name of 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide (CID 87356388) is 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide.
What is the SMILES notation for 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The canonical SMILES for 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is O=C(CCCCCCNC(=O)c1ccc(C(O)(c2ccc(F)cc2F)c2ccc(F)cc2F)cc1)NO.
What is the InChIKey of 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
The InChIKey is HVADYLZKKIMJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N2O4/c28-19-10-12-21(23(30)15-19)27(36,22-13-11-20(29)16-24(22)31)18-8-6-17(7-9-18)26(35)32-14-4-2-1-3-5-25(34)33-37/h6-13,15-16,36-37H,1-5,14H2,(H,32,35)(H,33,34).
What are the key properties of 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide?
4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide has a molecular weight of 518.51 g/mol, XLogP of 4.71, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2,4-difluorophenyl)-hydroxymethyl]-N-[7-(hydroxyamino)-7-oxoheptyl]benzamide is sourced from PubChem (CID 87356388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).