(4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide

C24H24F5N3O5 — CID 170312034

IUPAC(4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide
SMILESC=C/C=C(/OCC(F)(F)F)C(=C)C(F)(F)C(=O)NCC(=C)/C=C1/CN(C2CCC(=O)NC2=O)C(=O)C1=C
InChIInChI=1S/C24H24F5N3O5/c1-5-6-18(37-12-23(25,26)27)15(4)24(28,29)22(36)30-10-13(2)9-16-11-32(21(35)14(16)3)17-7-8-19(33)31-20(17)34/h5-6,9,17H,1-4,7-8,10-12H2,(H,30,36)(H,31,33,34)/b16-9-,18-6+
InChIKeyDYTWFWMYPJRSLQ-YVTLUWMKSA-N
MW529.46 g/mol
LogP2.63
Rot. Bonds10

About (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide

(4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide (PubChem CID 170312034) has the molecular formula C24H24F5N3O5 and a molecular weight of 529.46 g/mol. Its IUPAC name is (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide.

Molecular Properties

Compound Name(4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide
PubChem CID170312034
Molecular FormulaC24H24F5N3O5
Molecular Weight529.46 g/mol
Exact Mass529.16
IUPAC Name(4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide
SMILESC=C/C=C(/OCC(F)(F)F)C(=C)C(F)(F)C(=O)NCC(=C)/C=C1/CN(C2CCC(=O)NC2=O)C(=O)C1=C
InChIInChI=1S/C24H24F5N3O5/c1-5-6-18(37-12-23(25,26)27)15(4)24(28,29)22(36)30-10-13(2)9-16-11-32(21(35)14(16)3)17-7-8-19(33)31-20(17)34/h5-6,9,17H,1-4,7-8,10-12H2,(H,30,36)(H,31,33,34)/b16-9-,18-6+
InChIKeyDYTWFWMYPJRSLQ-YVTLUWMKSA-N
XLogP2.63
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.46
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide with MolForge

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Related Compounds

(3Z,4Z)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2,6-trifluoro-3-(2,2,2-trifluoroethylidene)hepta-4,6-dienamide
CID 170311862
(4E)-N-[(E)-5-[(2,6-dioxopiperidin-3-yl)-prop-2-enoylamino]-2-methylidenepent-3-enyl]-2,2-difluoro-3-methylidene-4-propan-2-yloxyhepta-4,6-dienamide
CID 170312055
(4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-5-methyl-3-methylidene-6-propan-2-yloxyhepta-4,6-dienamide
CID 170312099
(4Z)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-4-methyl-3-methylidene-6-(trifluoromethoxy)hepta-4,6-dienamide
CID 170312115
(3Z,4Z)-N-[(Z)-4-[1-(2,6-dioxopiperidin-3-yl)-5-oxo-2H-pyrrol-4-yl]-2-methylidenebut-3-enyl]-2,2-difluoro-3-(fluoromethylidene)-6-(trifluoromethoxy)hepta-4,6-dienamide
CID 170312117
(4E)-N-[(E)-3-[1-(2,6-dioxopiperidin-3-yl)-4-ethenyl-5-oxo-2H-pyrrol-3-yl]prop-2-enyl]-2,2-difluoro-4-(2-hydroxyethoxy)-3-methylidenehepta-4,6-dienamide
CID 170312227

Frequently Asked Questions

What is the IUPAC name of (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide?
The IUPAC name of (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide (CID 170312034) is (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide.
What is the SMILES notation for (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide?
The canonical SMILES for (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide is C=C/C=C(/OCC(F)(F)F)C(=C)C(F)(F)C(=O)NCC(=C)/C=C1/CN(C2CCC(=O)NC2=O)C(=O)C1=C.
What is the InChIKey of (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide?
The InChIKey is DYTWFWMYPJRSLQ-YVTLUWMKSA-N. The full InChI is InChI=1S/C24H24F5N3O5/c1-5-6-18(37-12-23(25,26)27)15(4)24(28,29)22(36)30-10-13(2)9-16-11-32(21(35)14(16)3)17-7-8-19(33)31-20(17)34/h5-6,9,17H,1-4,7-8,10-12H2,(H,30,36)(H,31,33,34)/b16-9-,18-6+.
What are the key properties of (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide?
(4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide has a molecular weight of 529.46 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[2-[(E)-[1-(2,6-dioxopiperidin-3-yl)-4-methylidene-5-oxopyrrolidin-3-ylidene]methyl]prop-2-enyl]-2,2-difluoro-3-methylidene-4-(2,2,2-trifluoroethoxy)hepta-4,6-dienamide is sourced from PubChem (CID 170312034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).