N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

C22H24FN5O3 — CID 46180758

IUPACN-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(F)cc3)nn2)c1)NO
InChIInChI=1S/C22H24FN5O3/c23-17-10-12-19(13-11-17)28-15-20(25-27-28)16-6-5-7-18(14-16)24-21(29)8-3-1-2-4-9-22(30)26-31/h5-7,10-15,31H,1-4,8-9H2,(H,24,29)(H,26,30)
InChIKeyDRTWRJGYTAOGGP-UHFFFAOYSA-N
MW425.46 g/mol
LogP3.86
Rot. Bonds10

About N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide

N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide (PubChem CID 46180758) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

Compound NameN-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
PubChem CID46180758
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC NameN-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide
SMILESO=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(F)cc3)nn2)c1)NO
InChIInChI=1S/C22H24FN5O3/c23-17-10-12-19(13-11-17)28-15-20(25-27-28)16-6-5-7-18(14-16)24-21(29)8-3-1-2-4-9-22(30)26-31/h5-7,10-15,31H,1-4,8-9H2,(H,24,29)(H,26,30)
InChIKeyDRTWRJGYTAOGGP-UHFFFAOYSA-N
XLogP3.86
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.86
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-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The IUPAC name of N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide (CID 46180758) is N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide.
What is the SMILES notation for N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The canonical SMILES for N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide is O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3ccc(F)cc3)nn2)c1)NO.
What is the InChIKey of N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
The InChIKey is DRTWRJGYTAOGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c23-17-10-12-19(13-11-17)28-15-20(25-27-28)16-6-5-7-18(14-16)24-21(29)8-3-1-2-4-9-22(30)26-31/h5-7,10-15,31H,1-4,8-9H2,(H,24,29)(H,26,30).
What are the key properties of N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide?
N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 425.46 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-fluorophenyl)triazol-4-yl]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 46180758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).