N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide

C20H25F2N3O5 — CID 118656665

IUPACN-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide
SMILESC=C/C(=C\C=C1/CCN(C2CCC(=O)NC2=O)C1=O)CNC(=O)C(F)(F)C(C)(C)O
InChIInChI=1S/C20H25F2N3O5/c1-4-12(11-23-18(29)20(21,22)19(2,3)30)5-6-13-9-10-25(17(13)28)14-7-8-15(26)24-16(14)27/h4-6,14,30H,1,7-11H2,2-3H3,(H,23,29)(H,24,26,27)/b12-5+,13-6+
InChIKeyYKQLZVQFCFBHLK-BYDSPXIWSA-N
MW425.43 g/mol
LogP0.59
Rot. Bonds7

About N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide

N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide (PubChem CID 118656665) has the molecular formula C20H25F2N3O5 and a molecular weight of 425.43 g/mol. Its IUPAC name is N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide
PubChem CID118656665
Molecular FormulaC20H25F2N3O5
Molecular Weight425.43 g/mol
Exact Mass425.18
IUPAC NameN-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide
SMILESC=C/C(=C\C=C1/CCN(C2CCC(=O)NC2=O)C1=O)CNC(=O)C(F)(F)C(C)(C)O
InChIInChI=1S/C20H25F2N3O5/c1-4-12(11-23-18(29)20(21,22)19(2,3)30)5-6-13-9-10-25(17(13)28)14-7-8-15(26)24-16(14)27/h4-6,14,30H,1,7-11H2,2-3H3,(H,23,29)(H,24,26,27)/b12-5+,13-6+
InChIKeyYKQLZVQFCFBHLK-BYDSPXIWSA-N
XLogP0.59
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide 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-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide?
The IUPAC name of N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide (CID 118656665) is N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide.
What is the SMILES notation for N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide?
The canonical SMILES for N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide is C=C/C(=C\C=C1/CCN(C2CCC(=O)NC2=O)C1=O)CNC(=O)C(F)(F)C(C)(C)O.
What is the InChIKey of N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide?
The InChIKey is YKQLZVQFCFBHLK-BYDSPXIWSA-N. The full InChI is InChI=1S/C20H25F2N3O5/c1-4-12(11-23-18(29)20(21,22)19(2,3)30)5-6-13-9-10-25(17(13)28)14-7-8-15(26)24-16(14)27/h4-6,14,30H,1,7-11H2,2-3H3,(H,23,29)(H,24,26,27)/b12-5+,13-6+.
What are the key properties of N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide?
N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide has a molecular weight of 425.43 g/mol, XLogP of 0.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,4E)-4-[1-(2,6-dioxopiperidin-3-yl)-2-oxopyrrolidin-3-ylidene]-2-ethenylbut-2-enyl]-2,2-difluoro-3-hydroxy-3-methylbutanamide is sourced from PubChem (CID 118656665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).