N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide

C17H14BrF3N4O3 — CID 135491246

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
SMILESO=C(CNC(=O)Nc1cccc(C(F)(F)F)c1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C17H14BrF3N4O3/c18-12-4-5-14(26)10(6-12)8-23-25-15(27)9-22-16(28)24-13-3-1-2-11(7-13)17(19,20)21/h1-8,26H,9H2,(H,25,27)(H2,22,24,28)/b23-8+
InChIKeyJCZDWKMIIFMYFC-LIMNOBDPSA-N
MW459.22 g/mol
LogP3.45
Rot. Bonds5

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide (PubChem CID 135491246) has the molecular formula C17H14BrF3N4O3 and a molecular weight of 459.22 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
PubChem CID135491246
Molecular FormulaC17H14BrF3N4O3
Molecular Weight459.22 g/mol
Exact Mass458.02
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
SMILESO=C(CNC(=O)Nc1cccc(C(F)(F)F)c1)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C17H14BrF3N4O3/c18-12-4-5-14(26)10(6-12)8-23-25-15(27)9-22-16(28)24-13-3-1-2-11(7-13)17(19,20)21/h1-8,26H,9H2,(H,25,27)(H2,22,24,28)/b23-8+
InChIKeyJCZDWKMIIFMYFC-LIMNOBDPSA-N
XLogP3.45
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.22
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

5-bromo-2-hydroxybenzaldehyde N-phenylsemicarbazone
CID 135401440
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 135676105
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-2-oxo-N-phenylacetamide
CID 135606781
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-N-(1-naphthyl)-2-oxoacetamide
CID 135716947
2-(2-(5-Bromo-2-hydroxybenzylidene)hydrazino)-N-(4-methylphenyl)-2-oxoacetamide
CID 135822220
N-[(E)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 135491235
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[(4-fluorophenyl)carbamoylamino]acetamide
CID 135491243
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide
CID 135491245
2-[(4-Bromophenyl)amino]-N'-[(E)-(2-hydroxyphenyl)methylidene]acetohydrazide
CID 135699113
3-{N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-fluorophenyl)propanamide
CID 135821559
2-(3-(4-Fluorophenyl)ureido)acetic (3-hydroxybenzylidene)hydrazide
CID 9630869
N'-[(E)-(5-bromo-2-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
CID 9657418

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide (CID 135491246) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide is O=C(CNC(=O)Nc1cccc(C(F)(F)F)c1)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
The InChIKey is JCZDWKMIIFMYFC-LIMNOBDPSA-N. The full InChI is InChI=1S/C17H14BrF3N4O3/c18-12-4-5-14(26)10(6-12)8-23-25-15(27)9-22-16(28)24-13-3-1-2-11(7-13)17(19,20)21/h1-8,26H,9H2,(H,25,27)(H2,22,24,28)/b23-8+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide has a molecular weight of 459.22 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]acetamide is sourced from PubChem (CID 135491246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).