N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone

C16H22F4N4O3 — CID 158341712

IUPACN-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone
SMILESCCN(C(=O)C(F)F)/C(=C\N)C(C)=O.CCn1c(C(C)=O)cnc1C(F)F
InChIInChI=1S/C8H12F2N2O2.C8H10F2N2O/c1-3-12(8(14)7(9)10)6(4-11)5(2)13;1-3-12-6(5(2)13)4-11-8(12)7(9)10/h4,7H,3,11H2,1-2H3;4,7H,3H2,1-2H3/b6-4-;
InChIKeyGRFYPCMUMRKJOH-YHSAGPEESA-N
MW394.37 g/mol
LogP2.53
Rot. Bonds7

About N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone

N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone (PubChem CID 158341712) has the molecular formula C16H22F4N4O3 and a molecular weight of 394.37 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone.

Molecular Properties

Compound NameN-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone
PubChem CID158341712
Molecular FormulaC16H22F4N4O3
Molecular Weight394.37 g/mol
Exact Mass394.16
IUPAC NameN-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone
SMILESCCN(C(=O)C(F)F)/C(=C\N)C(C)=O.CCn1c(C(C)=O)cnc1C(F)F
InChIInChI=1S/C8H12F2N2O2.C8H10F2N2O/c1-3-12(8(14)7(9)10)6(4-11)5(2)13;1-3-12-6(5(2)13)4-11-8(12)7(9)10/h4,7H,3,11H2,1-2H3;4,7H,3H2,1-2H3/b6-4-;
InChIKeyGRFYPCMUMRKJOH-YHSAGPEESA-N
XLogP2.53
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone 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-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone?
The IUPAC name of N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone (CID 158341712) is N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone.
What is the SMILES notation for N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone?
The canonical SMILES for N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone is CCN(C(=O)C(F)F)/C(=C\N)C(C)=O.CCn1c(C(C)=O)cnc1C(F)F.
What is the InChIKey of N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone?
The InChIKey is GRFYPCMUMRKJOH-YHSAGPEESA-N. The full InChI is InChI=1S/C8H12F2N2O2.C8H10F2N2O/c1-3-12(8(14)7(9)10)6(4-11)5(2)13;1-3-12-6(5(2)13)4-11-8(12)7(9)10/h4,7H,3,11H2,1-2H3;4,7H,3H2,1-2H3/b6-4-;.
What are the key properties of N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone?
N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone has a molecular weight of 394.37 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-amino-3-oxobut-1-en-2-yl]-N-ethyl-2,2-difluoroacetamide;1-[2-(difluoromethyl)-3-ethylimidazol-4-yl]ethanone is sourced from PubChem (CID 158341712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).