N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide

C27H41F6N5O4 — CID 167481579

IUPACN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide
SMILESCC(C)C.CC1CN(C(=O)CNC(=O)C(C(F)(F)F)C(F)(F)F)CC1(C)C.N#CC(CC1CC2(CC2)NC1=O)NC=O
InChIInChI=1S/C13H18F6N2O2.C10H13N3O2.C4H10/c1-7-5-21(6-11(7,2)3)8(22)4-20-10(23)9(12(14,15)16)13(17,18)19;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;1-4(2)3/h7,9H,4-6H2,1-3H3,(H,20,23);6-8H,1-4H2,(H,12,14)(H,13,15);4H,1-3H3
InChIKeyGXMIXHXBMFBPGE-UHFFFAOYSA-N
MW613.64 g/mol
LogP3.69
Rot. Bonds7

About N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide

N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide (PubChem CID 167481579) has the molecular formula C27H41F6N5O4 and a molecular weight of 613.64 g/mol. Its IUPAC name is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide
PubChem CID167481579
Molecular FormulaC27H41F6N5O4
Molecular Weight613.64 g/mol
Exact Mass613.31
IUPAC NameN-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide
SMILESCC(C)C.CC1CN(C(=O)CNC(=O)C(C(F)(F)F)C(F)(F)F)CC1(C)C.N#CC(CC1CC2(CC2)NC1=O)NC=O
InChIInChI=1S/C13H18F6N2O2.C10H13N3O2.C4H10/c1-7-5-21(6-11(7,2)3)8(22)4-20-10(23)9(12(14,15)16)13(17,18)19;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;1-4(2)3/h7,9H,4-6H2,1-3H3,(H,20,23);6-8H,1-4H2,(H,12,14)(H,13,15);4H,1-3H3
InChIKeyGXMIXHXBMFBPGE-UHFFFAOYSA-N
XLogP3.69
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.64
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide 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-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide?
The IUPAC name of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide (CID 167481579) is N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide.
What is the SMILES notation for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide?
The canonical SMILES for N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide is CC(C)C.CC1CN(C(=O)CNC(=O)C(C(F)(F)F)C(F)(F)F)CC1(C)C.N#CC(CC1CC2(CC2)NC1=O)NC=O.
What is the InChIKey of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide?
The InChIKey is GXMIXHXBMFBPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F6N2O2.C10H13N3O2.C4H10/c1-7-5-21(6-11(7,2)3)8(22)4-20-10(23)9(12(14,15)16)13(17,18)19;11-5-8(12-6-14)3-7-4-10(1-2-10)13-9(7)15;1-4(2)3/h7,9H,4-6H2,1-3H3,(H,20,23);6-8H,1-4H2,(H,12,14)(H,13,15);4H,1-3H3.
What are the key properties of N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide?
N-[1-cyano-2-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide has a molecular weight of 613.64 g/mol, XLogP of 3.69, 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-(5-oxo-4-azaspiro[2.4]heptan-6-yl)ethyl]formamide;2-methylpropane;3,3,3-trifluoro-N-[2-oxo-2-(3,3,4-trimethylpyrrolidin-1-yl)ethyl]-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 167481579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).