2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C21H18F6N4O2 — CID 41304136

About 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 41304136) has the molecular formula C21H18F6N4O2 and a molecular weight of 472.39 g/mol. Its IUPAC name is 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
• PubChem CID: 41304136
• Molecular Formula: C21H18F6N4O2
• Molecular Weight: 472.39 g/mol
• Exact Mass: 472.13
• IUPAC Name: 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
• SMILES: CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1nc(-c2cccc(C(F)(F)F)c2)no1
• InChI: InChI=1S/C21H18F6N4O2/c1-2-8-31(10-16(32)28-15-7-6-14(22)18(23)19(15)24)11-17-29-20(30-33-17)12-4-3-5-13(9-12)21(25,26)27/h3-7,9H,2,8,10-11H2,1H3,(H,28,32)
• InChIKey: INFGWGZPYHOVET-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.39
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?

The IUPAC name of 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 41304136) is 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

What is the SMILES notation for 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?

The canonical SMILES for 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is CCCN(CC(=O)Nc1ccc(F)c(F)c1F)Cc1nc(-c2cccc(C(F)(F)F)c2)no1.

What is the InChIKey of 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?

The InChIKey is INFGWGZPYHOVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N4O2/c1-2-8-31(10-16(32)28-15-7-6-14(22)18(23)19(15)24)11-17-29-20(30-33-17)12-4-3-5-13(9-12)21(25,26)27/h3-7,9H,2,8,10-11H2,1H3,(H,28,32).

What are the key properties of 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?

2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 472.39 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[propyl-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 41304136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).