N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide

C18H21F2N3O4 — CID 170312260

IUPACN-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide
SMILESC=CC(=O)N(C/C=C/C(=C)CNC(=O)C(F)(F)C=C)C1CCC(=O)NC1=O
InChIInChI=1S/C18H21F2N3O4/c1-4-15(25)23(13-8-9-14(24)22-16(13)26)10-6-7-12(3)11-21-17(27)18(19,20)5-2/h4-7,13H,1-3,8-11H2,(H,21,27)(H,22,24,26)/b7-6+
InChIKeyKZAPODXEIASZHF-VOTSOKGWSA-N
MW381.38 g/mol
LogP0.86
Rot. Bonds9

About N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide

N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide (PubChem CID 170312260) has the molecular formula C18H21F2N3O4 and a molecular weight of 381.38 g/mol. Its IUPAC name is N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide.

Molecular Properties

Compound NameN-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide
PubChem CID170312260
Molecular FormulaC18H21F2N3O4
Molecular Weight381.38 g/mol
Exact Mass381.15
IUPAC NameN-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide
SMILESC=CC(=O)N(C/C=C/C(=C)CNC(=O)C(F)(F)C=C)C1CCC(=O)NC1=O
InChIInChI=1S/C18H21F2N3O4/c1-4-15(25)23(13-8-9-14(24)22-16(13)26)10-6-7-12(3)11-21-17(27)18(19,20)5-2/h4-7,13H,1-3,8-11H2,(H,21,27)(H,22,24,26)/b7-6+
InChIKeyKZAPODXEIASZHF-VOTSOKGWSA-N
XLogP0.86
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,7,7-trifluoro-6-methyl-2-methylidene-N-(2-oxopiperidin-3-yl)hepta-3,5-dienamide
CID 123266509
N-(2-aminoethyl)-1-(2,6-dioxopiperidin-3-yl)-6-oxopyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 132117128
2-(2,6-dioxopiperidin-3-yl)-5-fluoro-8H-cyclohepta[c]pyrrole-1,3-dione
CID 134581938
3-(4-ethenyl-5-oxo-3-prop-1-en-2-yl-2H-pyrrol-1-yl)-3-fluoropiperidine-2,6-dione
CID 142305948
3-[3-[(Z)-but-2-en-2-yl]-4-(1-fluoroethenyl)-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione
CID 142305955
3-[(3Z,4E)-3-(1-fluoroethylidene)-2,5-dioxo-4-prop-2-enylidenepyrrolidin-1-yl]piperidine-2,6-dione
CID 142616400
(2Z,3E)-N-(2,6-dioxopiperidin-3-yl)-2-(1-fluoroethylidene)-3-formyl-N-methylhexa-3,5-dienamide
CID 142616415
3-[3-Ethenyl-4-(1-fluoroethenyl)-2,5-dioxopyrrol-1-yl]piperidine-2,6-dione
CID 142616667
3-[3-[(Z)-but-2-en-2-yl]-4-ethenyl-5-oxo-2H-pyrrol-1-yl]-3-fluoropiperidine-2,6-dione
CID 145382042
(3S)-3-[(4Z)-4-[(E)-1-amino-3-fluorobut-2-enylidene]-3-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
CID 154980430
[3-[(3E,4E)-4-[(E)-but-2-enylidene]-3-(2-fluoroprop-2-enylidene)-2-oxopyrrolidin-1-yl]-2,6-dioxopiperidin-1-yl]methyl N-ethylcarbamate
CID 155331461
(2E,3Z)-2-ethylidene-5-fluoro-N-formyl-3-methyl-N-[1-(methylamino)-1,5-dioxopentan-2-yl]hexa-3,5-dienamide
CID 155357881

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide?
The IUPAC name of N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide (CID 170312260) is N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide.
What is the SMILES notation for N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide?
The canonical SMILES for N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide is C=CC(=O)N(C/C=C/C(=C)CNC(=O)C(F)(F)C=C)C1CCC(=O)NC1=O.
What is the InChIKey of N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide?
The InChIKey is KZAPODXEIASZHF-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H21F2N3O4/c1-4-15(25)23(13-8-9-14(24)22-16(13)26)10-6-7-12(3)11-21-17(27)18(19,20)5-2/h4-7,13H,1-3,8-11H2,(H,21,27)(H,22,24,26)/b7-6+.
What are the key properties of N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide?
N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide has a molecular weight of 381.38 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluorobut-3-enamide is sourced from PubChem (CID 170312260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).