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

C22H18ClF3N6O4 — CID 17084160

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

N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084160) has the molecular formula C22H18ClF3N6O4 and a molecular weight of 522.87 g/mol. Its IUPAC name is N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084160
• Molecular Formula: C22H18ClF3N6O4
• Molecular Weight: 522.87 g/mol
• Exact Mass: 522.10
• IUPAC Name: N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: O=C(COc1ccccc1Cl)NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1
• InChI: InChI=1S/C22H18ClF3N6O4/c23-13-5-1-4-8-16(13)35-12-18(33)27-9-10-28-19(34)20-30-17(31-36-20)11-32-15-7-3-2-6-14(15)29-21(32)22(24,25)26/h1-8H,9-12H2,(H,27,33)(H,28,34)
• InChIKey: DMULIZWFQSLRHQ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 124.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.87
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084160) is N-[2-[[2-(2-chlorophenoxy)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-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(COc1ccccc1Cl)NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1.

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

The InChIKey is DMULIZWFQSLRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N6O4/c23-13-5-1-4-8-16(13)35-12-18(33)27-9-10-28-19(34)20-30-17(31-36-20)11-32-15-7-3-2-6-14(15)29-21(32)22(24,25)26/h1-8H,9-12H2,(H,27,33)(H,28,34).

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

N-[2-[[2-(2-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 522.87 g/mol, XLogP of 3.06, 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-chlorophenoxy)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).