N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

C22H35F3N4O3 — CID 167521871

About N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane

N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (PubChem CID 167521871) has the molecular formula C22H35F3N4O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.

Molecular Properties

• Compound Name: N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
• PubChem CID: 167521871
• Molecular Formula: C22H35F3N4O3
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.27
• IUPAC Name: N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane
• SMILES: C=CC(C)C(C#N)NC=O.CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21
• InChI: InChI=1S/C11H15F3N2O2.C7H10N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-3-6(2)7(4-8)9-5-10;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);3,5-7H,1H2,2H3,(H,9,10);4H,1-3H3
• InChIKey: WZRKFKWVQWFDQY-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 102.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?

The IUPAC name of N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane (CID 167521871) is N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane.

What is the SMILES notation for N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?

The canonical SMILES for N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is C=CC(C)C(C#N)NC=O.CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21.

What is the InChIKey of N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?

The InChIKey is WZRKFKWVQWFDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C7H10N2O.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-3-6(2)7(4-8)9-5-10;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);3,5-7H,1H2,2H3,(H,9,10);4H,1-3H3.

What are the key properties of N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane?

N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane has a molecular weight of 460.54 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyano-2-methylbut-3-enyl)formamide;N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;2-methylpropane is sourced from PubChem (CID 167521871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).