N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide

C25H38F3N5O5 — CID 167481153

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide
SMILESCC1(C)C2CN(C(=O)CC3CCCO3)CC21.CC1(C)CC(CC(C#N)NC=O)C(=O)N1.NC(=O)C(F)(F)F
InChIInChI=1S/C13H21NO2.C10H15N3O2.C2H2F3NO/c1-13(2)10-7-14(8-11(10)13)12(15)6-9-4-3-5-16-9;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)
InChIKeyQHZSIMQIUQBLIN-UHFFFAOYSA-N
MW545.60 g/mol
LogP1.63
Rot. Bonds6

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

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide (PubChem CID 167481153) has the molecular formula C25H38F3N5O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide
PubChem CID167481153
Molecular FormulaC25H38F3N5O5
Molecular Weight545.60 g/mol
Exact Mass545.28
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide
SMILESCC1(C)C2CN(C(=O)CC3CCCO3)CC21.CC1(C)CC(CC(C#N)NC=O)C(=O)N1.NC(=O)C(F)(F)F
InChIInChI=1S/C13H21NO2.C10H15N3O2.C2H2F3NO/c1-13(2)10-7-14(8-11(10)13)12(15)6-9-4-3-5-16-9;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)
InChIKeyQHZSIMQIUQBLIN-UHFFFAOYSA-N
XLogP1.63
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.60
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide (CID 167481153) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide is CC1(C)C2CN(C(=O)CC3CCCO3)CC21.CC1(C)CC(CC(C#N)NC=O)C(=O)N1.NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide?
The InChIKey is QHZSIMQIUQBLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2.C10H15N3O2.C2H2F3NO/c1-13(2)10-7-14(8-11(10)13)12(15)6-9-4-3-5-16-9;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h9-11H,3-8H2,1-2H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7).
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide has a molecular weight of 545.60 g/mol, XLogP of 1.63, 6 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;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-(oxolan-2-yl)ethanone;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).