N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide

C23H17BrF3N3O3 — CID 145487290

IUPACN-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cc(Br)c1O
InChIInChI=1S/C23H17BrF3N3O3/c1-13-8-14(9-19(24)20(13)31)12-28-30-22(33)16-5-3-7-18(11-16)29-21(32)15-4-2-6-17(10-15)23(25,26)27/h2-12,31H,1H3,(H,29,32)(H,30,33)/b28-12+
InChIKeyMCEZCIJHGRJBDQ-KVSWJAHQSA-N
MW520.31 g/mol
LogP5.50
Rot. Bonds5

About N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 145487290) has the molecular formula C23H17BrF3N3O3 and a molecular weight of 520.31 g/mol. Its IUPAC name is N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID145487290
Molecular FormulaC23H17BrF3N3O3
Molecular Weight520.31 g/mol
Exact Mass519.04
IUPAC NameN-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cc(Br)c1O
InChIInChI=1S/C23H17BrF3N3O3/c1-13-8-14(9-19(24)20(13)31)12-28-30-22(33)16-5-3-7-18(11-16)29-21(32)15-4-2-6-17(10-15)23(25,26)27/h2-12,31H,1H3,(H,29,32)(H,30,33)/b28-12+
InChIKeyMCEZCIJHGRJBDQ-KVSWJAHQSA-N
XLogP5.50
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.31
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(5-bromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135401367
Benzamide, 4-methyl-N-[3-(4-hydroxybenzylidenhydrazinocarbonyl)phenyl]-
CID 135419955
N'-(3,5-dibromo-2-hydroxybenzylidene)-3-(2-oxo-1-pyrrolidinyl)benzohydrazide
CID 135403109
N-(4-{[2-(3-bromo-4-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylbenzamide
CID 135433310
4-acetamido-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135460498
N-(4-{[2-(3,5-dibromo-2-hydroxybenzylidene)hydrazino]carbonyl}phenyl)-2-methylpropanamide
CID 135460589
5-bromo-N-[1-[3-[(2-fluorobenzoyl)amino]phenyl]ethylideneamino]-2-hydroxybenzamide
CID 25237427
2-bromo-N-(4-{[2-(4-hydroxybenzylidene)hydrazino]carbonyl}phenyl)benzamide
CID 135510989
4-acetamido-N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 135559957
CID 24818705
CID 24818705
4-Fluoro-N-(3-{N'-[(E)-(2-hydroxyphenyl)methylidene]hydrazinecarbonyl}phenyl)benzamide
CID 135957362
N-(3-{[(2E)-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazinyl]carbonyl}phenyl)-4-fluorobenzamide
CID 135419940

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide (CID 145487290) is N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(/C=N/NC(=O)c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)cc(Br)c1O.
What is the InChIKey of N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MCEZCIJHGRJBDQ-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H17BrF3N3O3/c1-13-8-14(9-19(24)20(13)31)12-28-30-22(33)16-5-3-7-18(11-16)29-21(32)15-4-2-6-17(10-15)23(25,26)27/h2-12,31H,1H3,(H,29,32)(H,30,33)/b28-12+.
What are the key properties of N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 520.31 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]carbamoyl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 145487290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).