N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide

C22H20BrFN8O5 — CID 167442253

IUPACN-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1ccc(C(=O)NCc2cn(CCNc3nonc3C(=O)N(O)c3ccc(F)c(Br)c3)nn2)cc1
InChIInChI=1S/C22H20BrFN8O5/c1-36-16-5-2-13(3-6-16)21(33)26-11-14-12-31(30-27-14)9-8-25-20-19(28-37-29-20)22(34)32(35)15-4-7-18(24)17(23)10-15/h2-7,10,12,35H,8-9,11H2,1H3,(H,25,29)(H,26,33)
InChIKeyIILMBVAGUJIZMS-UHFFFAOYSA-N
MW575.36 g/mol
LogP2.65
Rot. Bonds10

About N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide

N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167442253) has the molecular formula C22H20BrFN8O5 and a molecular weight of 575.36 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide
PubChem CID167442253
Molecular FormulaC22H20BrFN8O5
Molecular Weight575.36 g/mol
Exact Mass574.07
IUPAC NameN-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1ccc(C(=O)NCc2cn(CCNc3nonc3C(=O)N(O)c3ccc(F)c(Br)c3)nn2)cc1
InChIInChI=1S/C22H20BrFN8O5/c1-36-16-5-2-13(3-6-16)21(33)26-11-14-12-31(30-27-14)9-8-25-20-19(28-37-29-20)22(34)32(35)15-4-7-18(24)17(23)10-15/h2-7,10,12,35H,8-9,11H2,1H3,(H,25,29)(H,26,33)
InChIKeyIILMBVAGUJIZMS-UHFFFAOYSA-N
XLogP2.65
TPSA160.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.36
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide (CID 167442253) is N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide is COc1ccc(C(=O)NCc2cn(CCNc3nonc3C(=O)N(O)c3ccc(F)c(Br)c3)nn2)cc1.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is IILMBVAGUJIZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrFN8O5/c1-36-16-5-2-13(3-6-16)21(33)26-11-14-12-31(30-27-14)9-8-25-20-19(28-37-29-20)22(34)32(35)15-4-7-18(24)17(23)10-15/h2-7,10,12,35H,8-9,11H2,1H3,(H,25,29)(H,26,33).
What are the key properties of N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide?
N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 575.36 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[4-[[(4-methoxybenzoyl)amino]methyl]triazol-1-yl]ethylamino]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 167442253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).