2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate

C₂₂H₁₈F₃N₅O₄ — CID 155768858

About 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate

2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate (PubChem CID 155768858) has the molecular formula C₂₂H₁₈F₃N₅O₄ and a molecular weight of 473.41 g/mol. Its IUPAC name is 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate
• PubChem CID: 155768858
• Molecular Formula: C₂₂H₁₈F₃N₅O₄
• Molecular Weight: 473.41 g/mol
• Exact Mass: 473.13
• IUPAC Name: 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate
• SMILES: N#CC1(C(=O)OCCN(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C(=O)C2(C#N)CC2)CC1
• InChI: InChI=1S/C22H18F3N5O4/c23-22(24,25)17-28-16(29-34-17)15-3-1-14(2-4-15)11-30(18(31)20(12-26)5-6-20)9-10-33-19(32)21(13-27)7-8-21/h1-4H,5-11H2
• InChIKey: UIDHVKZBUSHCEY-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 133.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.41
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate?

The IUPAC name of 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate (CID 155768858) is 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate.

What is the SMILES notation for 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate?

The canonical SMILES for 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate is N#CC1(C(=O)OCCN(Cc2ccc(-c3noc(C(F)(F)F)n3)cc2)C(=O)C2(C#N)CC2)CC1.

What is the InChIKey of 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate?

The InChIKey is UIDHVKZBUSHCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O4/c23-22(24,25)17-28-16(29-34-17)15-3-1-14(2-4-15)11-30(18(31)20(12-26)5-6-20)9-10-33-19(32)21(13-27)7-8-21/h1-4H,5-11H2.

What are the key properties of 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate?

2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate has a molecular weight of 473.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-cyanocyclopropanecarbonyl)-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]ethyl 1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 155768858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155768858 — identifiers, structure, computed properties (public domain)

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