N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide

C18H13Cl3N4O4 — CID 45010959

IUPACN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)o2)cc1
InChIInChI=1S/C18H13Cl3N4O4/c1-28-13-7-5-10(6-8-13)15-24-25-17(29-15)23-14(26)11-3-2-4-12(9-11)22-16(27)18(19,20)21/h2-9H,1H3,(H,22,27)(H,23,25,26)
InChIKeyFTMAFRJMMZCTJE-UHFFFAOYSA-N
MW455.69 g/mol
LogP4.31
Rot. Bonds5

About N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide

N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide (PubChem CID 45010959) has the molecular formula C18H13Cl3N4O4 and a molecular weight of 455.69 g/mol. Its IUPAC name is N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide
PubChem CID45010959
Molecular FormulaC18H13Cl3N4O4
Molecular Weight455.69 g/mol
Exact Mass454.00
IUPAC NameN-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide
SMILESCOc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)o2)cc1
InChIInChI=1S/C18H13Cl3N4O4/c1-28-13-7-5-10(6-8-13)15-24-25-17(29-15)23-14(26)11-3-2-4-12(9-11)22-16(27)18(19,20)21/h2-9H,1H3,(H,22,27)(H,23,25,26)
InChIKeyFTMAFRJMMZCTJE-UHFFFAOYSA-N
XLogP4.31
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]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-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methylsulfonylbenzamide
CID 7565715
N-[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043315
3-methyl-N-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45021441
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5240164
N-[5-(3,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43976406
ethyl N-[3-[(5-phenyl-1,3,4-oxadiazol-2-yl)carbamoyl]phenyl]carbamate
CID 45017389
N-[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]-4-methoxybenzamide
CID 43975608
3-chloro-N-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 7655642
[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 71521216
N-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-4-(4-methoxyphenoxy)benzamide
CID 155302345
3-butoxy-N-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4525703
3-bromo-N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 4092895

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide?
The IUPAC name of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide (CID 45010959) is N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide.
What is the SMILES notation for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide?
The canonical SMILES for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide is COc1ccc(-c2nnc(NC(=O)c3cccc(NC(=O)C(Cl)(Cl)Cl)c3)o2)cc1.
What is the InChIKey of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide?
The InChIKey is FTMAFRJMMZCTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3N4O4/c1-28-13-7-5-10(6-8-13)15-24-25-17(29-15)23-14(26)11-3-2-4-12(9-11)22-16(27)18(19,20)21/h2-9H,1H3,(H,22,27)(H,23,25,26).
What are the key properties of N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide?
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide has a molecular weight of 455.69 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-[(2,2,2-trichloroacetyl)amino]benzamide is sourced from PubChem (CID 45010959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).