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

C21H38F3N3O4 — CID 166156958

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

N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-hydroxy-3-methylbutan-2-yl)formamide;2-methylpropane (PubChem CID 166156958) has the molecular formula C21H38F3N3O4 and a molecular weight of 453.55 g/mol. Its IUPAC name is N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-hydroxy-3-methylbutan-2-yl)formamide;2-methylpropane.

Molecular Properties

• Compound Name: N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-hydroxy-3-methylbutan-2-yl)formamide;2-methylpropane
• PubChem CID: 166156958
• Molecular Formula: C21H38F3N3O4
• Molecular Weight: 453.55 g/mol
• Exact Mass: 453.28
• IUPAC Name: N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-hydroxy-3-methylbutan-2-yl)formamide;2-methylpropane
• SMILES: CC(C)C.CC(C)C(CO)NC=O.CC1(C)C2CN(C(=O)CNC(=O)C(F)(F)F)CC21
• InChI: InChI=1S/C11H15F3N2O2.C6H13NO2.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-5(2)6(3-8)7-4-9;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);4-6,8H,3H2,1-2H3,(H,7,9);4H,1-3H3
• InChIKey: BGVUSYURSKTZFW-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.55
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-hydroxy-3-methylbutan-2-yl)formamide;2-methylpropane (CID 166156958) is N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-hydroxy-3-methylbutan-2-yl)formamide;2-methylpropane.

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

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

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

The InChIKey is BGVUSYURSKTZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2.C6H13NO2.C4H10/c1-10(2)6-4-16(5-7(6)10)8(17)3-15-9(18)11(12,13)14;1-5(2)6(3-8)7-4-9;1-4(2)3/h6-7H,3-5H2,1-2H3,(H,15,18);4-6,8H,3H2,1-2H3,(H,7,9);4H,1-3H3.

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

N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-hydroxy-3-methylbutan-2-yl)formamide;2-methylpropane has a molecular weight of 453.55 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2,2,2-trifluoroacetamide;N-(1-hydroxy-3-methylbutan-2-yl)formamide;2-methylpropane is sourced from PubChem (CID 166156958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).