2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide

C₁₇H₁₇F₆N₃O₂ — CID 155768363

About 2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide

2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide (PubChem CID 155768363) has the molecular formula C₁₇H₁₇F₆N₃O₂ and a molecular weight of 409.33 g/mol. Its IUPAC name is 2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: 2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
• PubChem CID: 155768363
• Molecular Formula: C₁₇H₁₇F₆N₃O₂
• Molecular Weight: 409.33 g/mol
• Exact Mass: 409.12
• IUPAC Name: 2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide
• SMILES: CCC(C)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC(F)(F)F
• InChI: InChI=1S/C17H17F6N3O2/c1-3-10(2)14(27)26(9-16(18,19)20)8-11-4-6-12(7-5-11)13-24-15(28-25-13)17(21,22)23/h4-7,10H,3,8-9H2,1-2H3
• InChIKey: XZKICMFXBAQQGU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.33
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide (CID 155768363) is 2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide.

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

The canonical SMILES for 2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide is CCC(C)C(=O)N(Cc1ccc(-c2noc(C(F)(F)F)n2)cc1)CC(F)(F)F.

What is the InChIKey of 2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide?

The InChIKey is XZKICMFXBAQQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F6N3O2/c1-3-10(2)14(27)26(9-16(18,19)20)8-11-4-6-12(7-5-11)13-24-15(28-25-13)17(21,22)23/h4-7,10H,3,8-9H2,1-2H3.

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

2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide has a molecular weight of 409.33 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-(2,2,2-trifluoroethyl)-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 155768363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155768363 — identifiers, structure, computed properties (public domain)

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