3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one

C25H26F2N2O3 — CID 51129604

IUPAC3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one
SMILESCC1=C(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)OC1(C)C
InChIInChI=1S/C25H26F2N2O3/c1-16-21(24(31)32-25(16,2)3)23(30)29-14-12-28(13-15-29)22(17-4-8-19(26)9-5-17)18-6-10-20(27)11-7-18/h4-11,22H,12-15H2,1-3H3
InChIKeyRAULOYXZHZDYHJ-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.85
Rot. Bonds4

About 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one

3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one (PubChem CID 51129604) has the molecular formula C25H26F2N2O3 and a molecular weight of 440.49 g/mol. Its IUPAC name is 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one.

Molecular Properties

Compound Name3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one
PubChem CID51129604
Molecular FormulaC25H26F2N2O3
Molecular Weight440.49 g/mol
Exact Mass440.19
IUPAC Name3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one
SMILESCC1=C(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)OC1(C)C
InChIInChI=1S/C25H26F2N2O3/c1-16-21(24(31)32-25(16,2)3)23(30)29-14-12-28(13-15-29)22(17-4-8-19(26)9-5-17)18-6-10-20(27)11-7-18/h4-11,22H,12-15H2,1-3H3
InChIKeyRAULOYXZHZDYHJ-UHFFFAOYSA-N
XLogP3.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one?
The IUPAC name of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one (CID 51129604) is 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one.
What is the SMILES notation for 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one?
The canonical SMILES for 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one is CC1=C(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C(=O)OC1(C)C.
What is the InChIKey of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one?
The InChIKey is RAULOYXZHZDYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O3/c1-16-21(24(31)32-25(16,2)3)23(30)29-14-12-28(13-15-29)22(17-4-8-19(26)9-5-17)18-6-10-20(27)11-7-18/h4-11,22H,12-15H2,1-3H3.
What are the key properties of 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one?
3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one has a molecular weight of 440.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one is sourced from PubChem (CID 51129604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).