N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide

C17H12BrF3N4O2 — CID 135717105

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C17H12BrF3N4O2/c18-11-5-6-14(26)10(7-11)8-22-24-15(27)9-25-13-4-2-1-3-12(13)23-16(25)17(19,20)21/h1-8,26H,9H2,(H,24,27)/b22-8+
InChIKeyGGCDZDJDBDNWGQ-GZIVZEMBSA-N
MW441.21 g/mol
LogP3.67
Rot. Bonds4

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide (PubChem CID 135717105) has the molecular formula C17H12BrF3N4O2 and a molecular weight of 441.21 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
PubChem CID135717105
Molecular FormulaC17H12BrF3N4O2
Molecular Weight441.21 g/mol
Exact Mass440.01
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C17H12BrF3N4O2/c18-11-5-6-14(26)10(7-11)8-22-24-15(27)9-25-13-4-2-1-3-12(13)23-16(25)17(19,20)21/h1-8,26H,9H2,(H,24,27)/b22-8+
InChIKeyGGCDZDJDBDNWGQ-GZIVZEMBSA-N
XLogP3.67
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.21
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-[(4-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 5165448
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 42996927
2-(benzotriazol-1-yl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136697516
N-(cinnamylideneamino)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4027824
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2-pyridin-2-ylbenzimidazol-1-yl)acetamide
CID 3669972
N-prop-2-enyl-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4669088
N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-pyrrolidin-1-ylacetamide
CID 136688596
N-(2-bromophenyl)-2-[[2-[2-(trifluoromethyl)benzimidazol-1-yl]acetyl]amino]acetamide
CID 26622776
N-(2-fluoro-5-methylphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 40723406
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 136803400
N-[1-(4-phenylphenyl)ethylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4259074
N-(2,3-dihydroinden-1-ylideneamino)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 3561013

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide (CID 135717105) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide is O=C(Cn1c(C(F)(F)F)nc2ccccc21)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The InChIKey is GGCDZDJDBDNWGQ-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H12BrF3N4O2/c18-11-5-6-14(26)10(7-11)8-22-24-15(27)9-25-13-4-2-1-3-12(13)23-16(25)17(19,20)21/h1-8,26H,9H2,(H,24,27)/b22-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide has a molecular weight of 441.21 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 135717105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).