N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

C16H11BrF3N3O3 — CID 137129490

IUPACN'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESO=C(N/N=C\c1cc(Br)ccc1O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3N3O3/c17-11-4-5-13(24)9(6-11)8-21-23-15(26)14(25)22-12-3-1-2-10(7-12)16(18,19)20/h1-8,24H,(H,22,25)(H,23,26)/b21-8-
InChIKeyWEVOHENFLCAGHU-WNFQYIGGSA-N
MW430.18 g/mol
LogP3.26
Rot. Bonds3

About N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 137129490) has the molecular formula C16H11BrF3N3O3 and a molecular weight of 430.18 g/mol. Its IUPAC name is N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID137129490
Molecular FormulaC16H11BrF3N3O3
Molecular Weight430.18 g/mol
Exact Mass428.99
IUPAC NameN'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESO=C(N/N=C\c1cc(Br)ccc1O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H11BrF3N3O3/c17-11-4-5-13(24)9(6-11)8-21-23-15(26)14(25)22-12-3-1-2-10(7-12)16(18,19)20/h1-8,24H,(H,22,25)(H,23,26)/b21-8-
InChIKeyWEVOHENFLCAGHU-WNFQYIGGSA-N
XLogP3.26
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.18
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 135717023
N-(4-acetamidophenyl)-N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 135606590
N-(4-acetamidophenyl)-N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]oxamide
CID 4578192
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]urea
CID 137303958
N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 7738333
N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 126168287
N'-[(Z)-[5-bromo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126157361
N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)oxamide
CID 136909048
N'-(thiophen-2-ylmethylideneamino)-N-[3-(trifluoromethyl)phenyl]oxamide
CID 2244375
N'-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 136908980
N'-[(5-methylfuran-2-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 4048886
N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[2-[(3-methylphenyl)carbamoyl]phenyl]oxamide
CID 4171439

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 137129490) is N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is O=C(N/N=C\c1cc(Br)ccc1O)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is WEVOHENFLCAGHU-WNFQYIGGSA-N. The full InChI is InChI=1S/C16H11BrF3N3O3/c17-11-4-5-13(24)9(6-11)8-21-23-15(26)14(25)22-12-3-1-2-10(7-12)16(18,19)20/h1-8,24H,(H,22,25)(H,23,26)/b21-8-.
What are the key properties of N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 430.18 g/mol, XLogP of 3.26, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 137129490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).