(E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide

C26H33FN2O3 — CID 155238172

IUPAC(E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide
SMILESCC/C(C)=C(/C=C(\C=C(/C)C(=O)NC)C(=O)NC1C2COCC21)C(CF)c1ccccc1
InChIInChI=1S/C26H33FN2O3/c1-5-16(2)20(21(13-27)18-9-7-6-8-10-18)12-19(11-17(3)25(30)28-4)26(31)29-24-22-14-32-15-23(22)24/h6-12,21-24H,5,13-15H2,1-4H3,(H,28,30)(H,29,31)/b17-11+,19-12+,20-16-
InChIKeyCDWITUDYPFADRQ-ZZZUMXHQSA-N
MW440.56 g/mol
LogP3.85
Rot. Bonds9

About (E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide

(E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide (PubChem CID 155238172) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is (E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide.

Molecular Properties

Compound Name(E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide
PubChem CID155238172
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name(E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide
SMILESCC/C(C)=C(/C=C(\C=C(/C)C(=O)NC)C(=O)NC1C2COCC21)C(CF)c1ccccc1
InChIInChI=1S/C26H33FN2O3/c1-5-16(2)20(21(13-27)18-9-7-6-8-10-18)12-19(11-17(3)25(30)28-4)26(31)29-24-22-14-32-15-23(22)24/h6-12,21-24H,5,13-15H2,1-4H3,(H,28,30)(H,29,31)/b17-11+,19-12+,20-16-
InChIKeyCDWITUDYPFADRQ-ZZZUMXHQSA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide?
The IUPAC name of (E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide (CID 155238172) is (E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide.
What is the SMILES notation for (E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide?
The canonical SMILES for (E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide is CC/C(C)=C(/C=C(\C=C(/C)C(=O)NC)C(=O)NC1C2COCC21)C(CF)c1ccccc1.
What is the InChIKey of (E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide?
The InChIKey is CDWITUDYPFADRQ-ZZZUMXHQSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-5-16(2)20(21(13-27)18-9-7-6-8-10-18)12-19(11-17(3)25(30)28-4)26(31)29-24-22-14-32-15-23(22)24/h6-12,21-24H,5,13-15H2,1-4H3,(H,28,30)(H,29,31)/b17-11+,19-12+,20-16-.
What are the key properties of (E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide?
(E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide has a molecular weight of 440.56 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-[(Z)-2-(2-fluoro-1-phenylethyl)-3-methylpent-2-enylidene]-N,2-dimethyl-N'-(3-oxabicyclo[3.1.0]hexan-6-yl)pent-2-enediamide is sourced from PubChem (CID 155238172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).