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

C28H44F3N5O5 — CID 167481382

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.CNC(=O)C(F)(F)F.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CCC1
InChIInChI=1S/C15H25NO2.C10H15N3O2.C3H4F3NO/c1-10(18-11-5-4-6-11)7-14(17)16-8-12-13(9-16)15(12,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;1-7-2(8)3(4,5)6/h10-13H,4-9H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);1H3,(H,7,8)/t10-,12?,13?;;/m1../s1
InChIKeyLZUJSGGFSRNVTK-SCPJLJTCSA-N
MW587.68 g/mol
LogP2.67
Rot. Bonds8

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

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide (PubChem CID 167481382) has the molecular formula C28H44F3N5O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide
PubChem CID167481382
Molecular FormulaC28H44F3N5O5
Molecular Weight587.68 g/mol
Exact Mass587.33
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.CNC(=O)C(F)(F)F.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CCC1
InChIInChI=1S/C15H25NO2.C10H15N3O2.C3H4F3NO/c1-10(18-11-5-4-6-11)7-14(17)16-8-12-13(9-16)15(12,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;1-7-2(8)3(4,5)6/h10-13H,4-9H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);1H3,(H,7,8)/t10-,12?,13?;;/m1../s1
InChIKeyLZUJSGGFSRNVTK-SCPJLJTCSA-N
XLogP2.67
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 52.67
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;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-[(2-methylpropan-2-yl)oxy]butan-1-one;2,2,2-trifluoroacetamide
CID 167480958
2-cyano-3-(5-oxo-4-azaspiro[2.4]heptan-6-yl)propanamide;(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167481029
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoroacetamide
CID 167481039
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-(1-cyclopropylcyclopropyl)oxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;ethane;2,2,2-trifluoroacetamide
CID 167481055
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-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 167481105
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutan-1-one;2,2,2-trifluoroacetamide
CID 167481111
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
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;(3R)-3-(difluoromethoxy)-1-[(2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-1-one;2,2,2-trifluoroacetamide
CID 167481164
(2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-2-[(2,2,2-trifluoroacetyl)amino]-3-(1,1,1-trifluoro-2-methylpropan-2-yl)oxybutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481181
N-[1-cyano-2-(2-oxopiperidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-methoxybutan-1-one;2,2,2-trifluoro-N-methylacetamide
CID 167481182
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(2,2,2-trifluoroethoxy)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481192
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-6,6-dimethyl-3-[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167481224

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide (CID 167481382) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide is CC1(C)CC(CC(C#N)NC=O)C(=O)N1.CNC(=O)C(F)(F)F.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1CCC1.
What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide?
The InChIKey is LZUJSGGFSRNVTK-SCPJLJTCSA-N. The full InChI is InChI=1S/C15H25NO2.C10H15N3O2.C3H4F3NO/c1-10(18-11-5-4-6-11)7-14(17)16-8-12-13(9-16)15(12,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;1-7-2(8)3(4,5)6/h10-13H,4-9H2,1-3H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);1H3,(H,7,8)/t10-,12?,13?;;/m1../s1.
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide has a molecular weight of 587.68 g/mol, XLogP of 2.67, 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)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 167481382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).