N-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

C23H26FN5O3 — CID 24881465

IUPACN-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccc(F)cc2)c1)NO
InChIInChI=1S/C23H26FN5O3/c24-19-12-10-17(11-13-19)16-29-21(15-25-28-29)18-6-5-7-20(14-18)26-22(30)8-3-1-2-4-9-23(31)27-32/h5-7,10-15,32H,1-4,8-9,16H2,(H,26,30)(H,27,31)
InChIKeyRUSJYWZWAOCFFO-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.92
Rot. Bonds11

About N-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

N-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 24881465) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is N-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
PubChem CID24881465
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC NameN-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccc(F)cc2)c1)NO
InChIInChI=1S/C23H26FN5O3/c24-19-12-10-17(11-13-19)16-29-21(15-25-28-29)18-6-5-7-20(14-18)26-22(30)8-3-1-2-4-9-23(31)27-32/h5-7,10-15,32H,1-4,8-9,16H2,(H,26,30)(H,27,31)
InChIKeyRUSJYWZWAOCFFO-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-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide (CID 24881465) is N-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccc(F)cc2)c1)NO.
What is the InChIKey of N-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is RUSJYWZWAOCFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3/c24-19-12-10-17(11-13-19)16-29-21(15-25-28-29)18-6-5-7-20(14-18)26-22(30)8-3-1-2-4-9-23(31)27-32/h5-7,10-15,32H,1-4,8-9,16H2,(H,26,30)(H,27,31).
What are the key properties of N-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
N-[3-[3-[(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-[3-[3-[(4-fluorophenyl)methyl]triazol-4-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 24881465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).