1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid

C25H27F2NO4 — CID 6445925

IUPAC1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid
SMILESFc1ccc(C(=CCCN2CCCCC2)c2ccc(F)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23F2N.C4H4O4/c22-19-10-6-17(7-11-19)21(18-8-12-20(23)13-9-18)5-4-16-24-14-2-1-3-15-24;5-3(6)1-2-4(7)8/h5-13H,1-4,14-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFSTBXPCSDBKFTG-WLHGVMLRSA-N
MW443.49 g/mol
LogP4.98
Rot. Bonds7

About 1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid

1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid (PubChem CID 6445925) has the molecular formula C25H27F2NO4 and a molecular weight of 443.49 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid
PubChem CID6445925
Molecular FormulaC25H27F2NO4
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid
SMILESFc1ccc(C(=CCCN2CCCCC2)c2ccc(F)cc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23F2N.C4H4O4/c22-19-10-6-17(7-11-19)21(18-8-12-20(23)13-9-18)5-4-16-24-14-2-1-3-15-24;5-3(6)1-2-4(7)8/h5-13H,1-4,14-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyFSTBXPCSDBKFTG-WLHGVMLRSA-N
XLogP4.98
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid (CID 6445925) is 1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid is Fc1ccc(C(=CCCN2CCCCC2)c2ccc(F)cc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid?
The InChIKey is FSTBXPCSDBKFTG-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H23F2N.C4H4O4/c22-19-10-6-17(7-11-19)21(18-8-12-20(23)13-9-18)5-4-16-24-14-2-1-3-15-24;5-3(6)1-2-4(7)8/h5-13H,1-4,14-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid?
1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid has a molecular weight of 443.49 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)but-3-enyl]piperidine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6445925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).