N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide

C25H37F6N5O5 — CID 167481779

About N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167481779) has the molecular formula C25H37F6N5O5 and a molecular weight of 601.59 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide
• PubChem CID: 167481779
• Molecular Formula: C25H37F6N5O5
• Molecular Weight: 601.59 g/mol
• Exact Mass: 601.27
• IUPAC Name: N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide
• SMILES: CC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OCC(F)(F)F.NC(=O)C(F)(F)F
• InChI: InChI=1S/C13H20F3NO2.C10H15N3O2.C2H2F3NO/c1-8(19-7-13(14,15)16)4-11(18)17-5-9-10(6-17)12(9,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h8-10H,4-7H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t8-,9?,10?;;/m1../s1
• InChIKey: JQNMFLSRZSAYDN-NBCNJNCQSA-N
• XLogP: 2.42
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide?

The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide (CID 167481779) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide?

The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide is CC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OCC(F)(F)F.NC(=O)C(F)(F)F.

What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide?

The InChIKey is JQNMFLSRZSAYDN-NBCNJNCQSA-N. The full InChI is InChI=1S/C13H20F3NO2.C10H15N3O2.C2H2F3NO/c1-8(19-7-13(14,15)16)4-11(18)17-5-9-10(6-17)12(9,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h8-10H,4-7H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t8-,9?,10?;;/m1../s1.

What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide?

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 601.59 g/mol, XLogP of 2.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(2,2,2-trifluoroethoxy)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).