(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one

C20H15F4NO — CID 23947491

IUPAC(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H15F4NO/c1-25-10-14(6-12-2-4-16(21)18(23)8-12)20(26)15(11-25)7-13-3-5-17(22)19(24)9-13/h2-9H,10-11H2,1H3/b14-6+,15-7+
InChIKeyMCMSKNSVBYTVHK-MKFXEVHTSA-N
MW361.34 g/mol
LogP4.22
Rot. Bonds2

About (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one

(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one (PubChem CID 23947491) has the molecular formula C20H15F4NO and a molecular weight of 361.34 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one
PubChem CID23947491
Molecular FormulaC20H15F4NO
Molecular Weight361.34 g/mol
Exact Mass361.11
IUPAC Name(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one
SMILESCN1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H15F4NO/c1-25-10-14(6-12-2-4-16(21)18(23)8-12)20(26)15(11-25)7-13-3-5-17(22)19(24)9-13/h2-9H,10-11H2,1H3/b14-6+,15-7+
InChIKeyMCMSKNSVBYTVHK-MKFXEVHTSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one (CID 23947491) is (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one is CN1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one?
The InChIKey is MCMSKNSVBYTVHK-MKFXEVHTSA-N. The full InChI is InChI=1S/C20H15F4NO/c1-25-10-14(6-12-2-4-16(21)18(23)8-12)20(26)15(11-25)7-13-3-5-17(22)19(24)9-13/h2-9H,10-11H2,1H3/b14-6+,15-7+.
What are the key properties of (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one?
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one has a molecular weight of 361.34 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one is sourced from PubChem (CID 23947491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).