N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide

C21H18Cl3F3N2O2 — CID 126728562

IUPACN'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
SMILESCCC(=O)N(C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C21H18Cl3F3N2O2/c1-3-18(30)29(2)28-20(31)13-7-4-12(5-8-13)6-9-15(21(25,26)27)14-10-16(22)19(24)17(23)11-14/h4-11,15H,3H2,1-2H3,(H,28,31)/b9-6+
InChIKeyZUDVTVOWMROPGA-RMKNXTFCSA-N
MW493.74 g/mol
LogP6.52
Rot. Bonds5

About N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide

N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (PubChem CID 126728562) has the molecular formula C21H18Cl3F3N2O2 and a molecular weight of 493.74 g/mol. Its IUPAC name is N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.

Molecular Properties

Compound NameN'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
PubChem CID126728562
Molecular FormulaC21H18Cl3F3N2O2
Molecular Weight493.74 g/mol
Exact Mass492.04
IUPAC NameN'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
SMILESCCC(=O)N(C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1
InChIInChI=1S/C21H18Cl3F3N2O2/c1-3-18(30)29(2)28-20(31)13-7-4-12(5-8-13)6-9-15(21(25,26)27)14-10-16(22)19(24)17(23)11-14/h4-11,15H,3H2,1-2H3,(H,28,31)/b9-6+
InChIKeyZUDVTVOWMROPGA-RMKNXTFCSA-N
XLogP6.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.74
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The IUPAC name of N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (CID 126728562) is N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.
What is the SMILES notation for N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The canonical SMILES for N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is CCC(=O)N(C)NC(=O)c1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1.
What is the InChIKey of N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
The InChIKey is ZUDVTVOWMROPGA-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H18Cl3F3N2O2/c1-3-18(30)29(2)28-20(31)13-7-4-12(5-8-13)6-9-15(21(25,26)27)14-10-16(22)19(24)17(23)11-14/h4-11,15H,3H2,1-2H3,(H,28,31)/b9-6+.
What are the key properties of N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?
N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide has a molecular weight of 493.74 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-propanoyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is sourced from PubChem (CID 126728562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).