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

C24H38F3N5O5 — CID 167481182

IUPACN-[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
SMILESCNC(=O)C(F)(F)F.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.N#CC(CC1CCCNC1=O)NC=O
InChIInChI=1S/C12H21NO2.C9H13N3O2.C3H4F3NO/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;10-5-8(12-6-13)4-7-2-1-3-11-9(7)14;1-7-2(8)3(4,5)6/h8-10H,5-7H2,1-4H3;6-8H,1-4H2,(H,11,14)(H,12,13);1H3,(H,7,8)/t8-,9?,10?;;/m1../s1
InChIKeyDSFYQQDQBIZDMI-NBCNJNCQSA-N
MW533.59 g/mol
LogP1.36
Rot. Bonds7

About 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

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 (PubChem CID 167481182) has the molecular formula C24H38F3N5O5 and a molecular weight of 533.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID167481182
Molecular FormulaC24H38F3N5O5
Molecular Weight533.59 g/mol
Exact Mass533.28
IUPAC NameN-[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
SMILESCNC(=O)C(F)(F)F.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.N#CC(CC1CCCNC1=O)NC=O
InChIInChI=1S/C12H21NO2.C9H13N3O2.C3H4F3NO/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;10-5-8(12-6-13)4-7-2-1-3-11-9(7)14;1-7-2(8)3(4,5)6/h8-10H,5-7H2,1-4H3;6-8H,1-4H2,(H,11,14)(H,12,13);1H3,(H,7,8)/t8-,9?,10?;;/m1../s1
InChIKeyDSFYQQDQBIZDMI-NBCNJNCQSA-N
XLogP1.36
TPSA140.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C(F)(F)F.CO[C@H](C)CC(=O)N1CC2C(C1)C2(C)C.N#CC(CC1CCCNC1=O)NC=O.
What is the InChIKey of 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?
The InChIKey is DSFYQQDQBIZDMI-NBCNJNCQSA-N. The full InChI is InChI=1S/C12H21NO2.C9H13N3O2.C3H4F3NO/c1-8(15-4)5-11(14)13-6-9-10(7-13)12(9,2)3;10-5-8(12-6-13)4-7-2-1-3-11-9(7)14;1-7-2(8)3(4,5)6/h8-10H,5-7H2,1-4H3;6-8H,1-4H2,(H,11,14)(H,12,13);1H3,(H,7,8)/t8-,9?,10?;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 533.59 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167481182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).