N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

C22H16Cl3F3N6O4 — CID 17084172

About N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084172) has the molecular formula C22H16Cl3F3N6O4 and a molecular weight of 591.76 g/mol. Its IUPAC name is N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084172
• Molecular Formula: C22H16Cl3F3N6O4
• Molecular Weight: 591.76 g/mol
• Exact Mass: 590.03
• IUPAC Name: N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1
• InChI: InChI=1S/C22H16Cl3F3N6O4/c23-11-7-13(25)16(8-12(11)24)37-10-18(35)29-5-6-30-19(36)20-32-17(33-38-20)9-34-15-4-2-1-3-14(15)31-21(34)22(26,27)28/h1-4,7-8H,5-6,9-10H2,(H,29,35)(H,30,36)
• InChIKey: FRKBSYOMQOCBGZ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 124.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084172) is N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1.

What is the InChIKey of N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is FRKBSYOMQOCBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F3N6O4/c23-11-7-13(25)16(8-12(11)24)37-10-18(35)29-5-6-30-19(36)20-32-17(33-38-20)9-34-15-4-2-1-3-14(15)31-21(34)22(26,27)28/h1-4,7-8H,5-6,9-10H2,(H,29,35)(H,30,36).

What are the key properties of N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?

N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 591.76 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).