(3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one

C25H20F2N2O — CID 47086971

IUPAC(3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)CN(Cc2cccnc2)C/C1=C\c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O/c26-23-7-3-18(4-8-23)12-21-16-29(15-20-2-1-11-28-14-20)17-22(25(21)30)13-19-5-9-24(27)10-6-19/h1-14H,15-17H2/b21-12-,22-13+
InChIKeyYMFFSJWSBVHAKU-VZHHCOETSA-N
MW402.44 g/mol
LogP4.91
Rot. Bonds4

About (3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one

(3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one (PubChem CID 47086971) has the molecular formula C25H20F2N2O and a molecular weight of 402.44 g/mol. Its IUPAC name is (3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one
PubChem CID47086971
Molecular FormulaC25H20F2N2O
Molecular Weight402.44 g/mol
Exact Mass402.15
IUPAC Name(3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one
SMILESO=C1/C(=C\c2ccc(F)cc2)CN(Cc2cccnc2)C/C1=C\c1ccc(F)cc1
InChIInChI=1S/C25H20F2N2O/c26-23-7-3-18(4-8-23)12-21-16-29(15-20-2-1-11-28-14-20)17-22(25(21)30)13-19-5-9-24(27)10-6-19/h1-14H,15-17H2/b21-12-,22-13+
InChIKeyYMFFSJWSBVHAKU-VZHHCOETSA-N
XLogP4.91
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.91
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 (3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one?
The IUPAC name of (3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one (CID 47086971) is (3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one.
What is the SMILES notation for (3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one?
The canonical SMILES for (3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one is O=C1/C(=C\c2ccc(F)cc2)CN(Cc2cccnc2)C/C1=C\c1ccc(F)cc1.
What is the InChIKey of (3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one?
The InChIKey is YMFFSJWSBVHAKU-VZHHCOETSA-N. The full InChI is InChI=1S/C25H20F2N2O/c26-23-7-3-18(4-8-23)12-21-16-29(15-20-2-1-11-28-14-20)17-22(25(21)30)13-19-5-9-24(27)10-6-19/h1-14H,15-17H2/b21-12-,22-13+.
What are the key properties of (3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one?
(3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one has a molecular weight of 402.44 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-(pyridin-3-ylmethyl)piperidin-4-one is sourced from PubChem (CID 47086971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).