1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione

C27H24F4N2O3 — CID 139371737

IUPAC1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CCC(=O)N2CCCC2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C27H24F4N2O3/c28-21-5-3-17(13-23(21)30)11-19-15-33(26(35)8-7-25(34)32-9-1-2-10-32)16-20(27(19)36)12-18-4-6-22(29)24(31)14-18/h3-6,11-14H,1-2,7-10,15-16H2/b19-11+,20-12+
InChIKeyIXWUTENBGPYKDD-AYKLPDECSA-N
MW500.49 g/mol
LogP4.52
Rot. Bonds5

About 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione

1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione (PubChem CID 139371737) has the molecular formula C27H24F4N2O3 and a molecular weight of 500.49 g/mol. Its IUPAC name is 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
PubChem CID139371737
Molecular FormulaC27H24F4N2O3
Molecular Weight500.49 g/mol
Exact Mass500.17
IUPAC Name1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CCC(=O)N2CCCC2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C27H24F4N2O3/c28-21-5-3-17(13-23(21)30)11-19-15-33(26(35)8-7-25(34)32-9-1-2-10-32)16-20(27(19)36)12-18-4-6-22(29)24(31)14-18/h3-6,11-14H,1-2,7-10,15-16H2/b19-11+,20-12+
InChIKeyIXWUTENBGPYKDD-AYKLPDECSA-N
XLogP4.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
The IUPAC name of 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione (CID 139371737) is 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione.
What is the SMILES notation for 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
The canonical SMILES for 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione is O=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)CCC(=O)N2CCCC2)C/C1=C\c1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
The InChIKey is IXWUTENBGPYKDD-AYKLPDECSA-N. The full InChI is InChI=1S/C27H24F4N2O3/c28-21-5-3-17(13-23(21)30)11-19-15-33(26(35)8-7-25(34)32-9-1-2-10-32)16-20(27(19)36)12-18-4-6-22(29)24(31)14-18/h3-6,11-14H,1-2,7-10,15-16H2/b19-11+,20-12+.
What are the key properties of 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione?
1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione has a molecular weight of 500.49 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidin-1-yl]-4-pyrrolidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 139371737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).