1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one

C23H19F2NO2 — CID 174941607

IUPAC1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
SMILESC/C=C/C(=O)N1CC(=Cc2ccccc2F)C(=O)C(=Cc2ccccc2F)C1
InChIInChI=1S/C23H19F2NO2/c1-2-7-22(27)26-14-18(12-16-8-3-5-10-20(16)24)23(28)19(15-26)13-17-9-4-6-11-21(17)25/h2-13H,14-15H2,1H3/b7-2+,18-12?,19-13?
InChIKeyJPUXIKLAXKBHGP-GPLBNSJMSA-N
MW379.41 g/mol
LogP4.42
Rot. Bonds3

About 1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one

1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one (PubChem CID 174941607) has the molecular formula C23H19F2NO2 and a molecular weight of 379.41 g/mol. Its IUPAC name is 1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
PubChem CID174941607
Molecular FormulaC23H19F2NO2
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one
SMILESC/C=C/C(=O)N1CC(=Cc2ccccc2F)C(=O)C(=Cc2ccccc2F)C1
InChIInChI=1S/C23H19F2NO2/c1-2-7-22(27)26-14-18(12-16-8-3-5-10-20(16)24)23(28)19(15-26)13-17-9-4-6-11-21(17)25/h2-13H,14-15H2,1H3/b7-2+,18-12?,19-13?
InChIKeyJPUXIKLAXKBHGP-GPLBNSJMSA-N
XLogP4.42
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 54.42
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 1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
The IUPAC name of 1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one (CID 174941607) is 1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for 1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for 1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one is C/C=C/C(=O)N1CC(=Cc2ccccc2F)C(=O)C(=Cc2ccccc2F)C1.
What is the InChIKey of 1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
The InChIKey is JPUXIKLAXKBHGP-GPLBNSJMSA-N. The full InChI is InChI=1S/C23H19F2NO2/c1-2-7-22(27)26-14-18(12-16-8-3-5-10-20(16)24)23(28)19(15-26)13-17-9-4-6-11-21(17)25/h2-13H,14-15H2,1H3/b7-2+,18-12?,19-13?.
What are the key properties of 1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one?
1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one has a molecular weight of 379.41 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enoyl]-3,5-bis[(2-fluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 174941607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).