N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

C23H26FN5O3 — CID 24881328

IUPACN-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1)NO
InChIInChI=1S/C23H26FN5O3/c24-19-11-7-17(8-12-19)15-29-16-21(26-28-29)18-9-13-20(14-10-18)25-22(30)5-3-1-2-4-6-23(31)27-32/h7-14,16,32H,1-6,15H2,(H,25,30)(H,27,31)
InChIKeyJTDWOKCJBXCOBD-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.92
Rot. Bonds11

About N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 24881328) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
PubChem CID24881328
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC NameN-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1)NO
InChIInChI=1S/C23H26FN5O3/c24-19-11-7-17(8-12-19)15-29-16-21(26-28-29)18-9-13-20(14-10-18)25-22(30)5-3-1-2-4-6-23(31)27-32/h7-14,16,32H,1-6,15H2,(H,25,30)(H,27,31)
InChIKeyJTDWOKCJBXCOBD-UHFFFAOYSA-N
XLogP3.92
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide (CID 24881328) is N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1ccc(-c2cn(Cc3ccc(F)cc3)nn2)cc1)NO.
What is the InChIKey of N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is JTDWOKCJBXCOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3/c24-19-11-7-17(8-12-19)15-29-16-21(26-28-29)18-9-13-20(14-10-18)25-22(30)5-3-1-2-4-6-23(31)27-32/h7-14,16,32H,1-6,15H2,(H,25,30)(H,27,31).
What are the key properties of N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 439.49 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 24881328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).