N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane

C27H44F3N5O3 — CID 167482183

About N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane

N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane (PubChem CID 167482183) has the molecular formula C27H44F3N5O3 and a molecular weight of 543.68 g/mol. Its IUPAC name is N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane.

Molecular Properties

• Compound Name: N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane
• PubChem CID: 167482183
• Molecular Formula: C27H44F3N5O3
• Molecular Weight: 543.68 g/mol
• Exact Mass: 543.34
• IUPAC Name: N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane
• SMILES: CC(C)C.CC1(C)C2CN(C(=O)CNCC(F)(F)F)C[C@@H]21.N#CC(C[C@@H]1CCC2(CCC2)NC1=O)NC=O
• InChI: InChI=1S/C12H17N3O2.C11H17F3N2O.C4H10/c13-7-10(14-8-16)6-9-2-5-12(3-1-4-12)15-11(9)17;1-10(2)7-4-16(5-8(7)10)9(17)3-15-6-11(12,13)14;1-4(2)3/h8-10H,1-6H2,(H,14,16)(H,15,17);7-8,15H,3-6H2,1-2H3;4H,1-3H3/t9-,10?;7-,8?;/m00./s1
• InChIKey: VUBFJRBFUDZIAH-SSQYFNCSSA-N
• XLogP: 3.38
• TPSA: 114.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.68
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane?

The IUPAC name of N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane (CID 167482183) is N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane.

What is the SMILES notation for N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane?

The canonical SMILES for N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane is CC(C)C.CC1(C)C2CN(C(=O)CNCC(F)(F)F)C[C@@H]21.N#CC(C[C@@H]1CCC2(CCC2)NC1=O)NC=O.

What is the InChIKey of N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane?

The InChIKey is VUBFJRBFUDZIAH-SSQYFNCSSA-N. The full InChI is InChI=1S/C12H17N3O2.C11H17F3N2O.C4H10/c13-7-10(14-8-16)6-9-2-5-12(3-1-4-12)15-11(9)17;1-10(2)7-4-16(5-8(7)10)9(17)3-15-6-11(12,13)14;1-4(2)3/h8-10H,1-6H2,(H,14,16)(H,15,17);7-8,15H,3-6H2,1-2H3;4H,1-3H3/t9-,10?;7-,8?;/m00./s1.

What are the key properties of N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane?

N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane has a molecular weight of 543.68 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-[(7S)-6-oxo-5-azaspiro[3.5]nonan-7-yl]ethyl]formamide;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-(2,2,2-trifluoroethylamino)ethanone;2-methylpropane is sourced from PubChem (CID 167482183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).