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

C22H18F3N7O5 — CID 17084148

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

N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 17084148) has the molecular formula C22H18F3N7O5 and a molecular weight of 517.42 g/mol. Its IUPAC name is N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 17084148
• Molecular Formula: C22H18F3N7O5
• Molecular Weight: 517.42 g/mol
• Exact Mass: 517.13
• IUPAC Name: N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: O=C(Cc1ccc([N+](=O)[O-])cc1)NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1
• InChI: InChI=1S/C22H18F3N7O5/c23-22(24,25)21-28-15-3-1-2-4-16(15)31(21)12-17-29-20(37-30-17)19(34)27-10-9-26-18(33)11-13-5-7-14(8-6-13)32(35)36/h1-8H,9-12H2,(H,26,33)(H,27,34)
• InChIKey: NHSOMCBSYBKXJR-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 158.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.42
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 17084148) is N-[2-[[2-(4-nitrophenyl)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-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is O=C(Cc1ccc([N+](=O)[O-])cc1)NCCNC(=O)c1nc(Cn2c(C(F)(F)F)nc3ccccc32)no1.

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

The InChIKey is NHSOMCBSYBKXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N7O5/c23-22(24,25)21-28-15-3-1-2-4-16(15)31(21)12-17-29-20(37-30-17)19(34)27-10-9-26-18(33)11-13-5-7-14(8-6-13)32(35)36/h1-8H,9-12H2,(H,26,33)(H,27,34).

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

N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 517.42 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-(4-nitrophenyl)acetyl]amino]ethyl]-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 17084148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).