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

C20H23FN2O4 — CID 51129726

IUPAC3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one
SMILESCC1=C(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)C(=O)OC1(C)C
InChIInChI=1S/C20H23FN2O4/c1-13-17(19(26)27-20(13,2)3)18(25)23-10-8-22(9-11-23)16(24)12-14-4-6-15(21)7-5-14/h4-7H,8-12H2,1-3H3
InChIKeyQBPPUEAPDIGUHR-UHFFFAOYSA-N
MW374.41 g/mol
LogP1.69
Rot. Bonds3

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

3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one (PubChem CID 51129726) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is 3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one.

Molecular Properties

Compound Name3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one
PubChem CID51129726
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one
SMILESCC1=C(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)C(=O)OC1(C)C
InChIInChI=1S/C20H23FN2O4/c1-13-17(19(26)27-20(13,2)3)18(25)23-10-8-22(9-11-23)16(24)12-14-4-6-15(21)7-5-14/h4-7H,8-12H2,1-3H3
InChIKeyQBPPUEAPDIGUHR-UHFFFAOYSA-N
XLogP1.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.69
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-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one?
The IUPAC name of 3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one (CID 51129726) is 3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one.
What is the SMILES notation for 3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one?
The canonical SMILES for 3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one is CC1=C(C(=O)N2CCN(C(=O)Cc3ccc(F)cc3)CC2)C(=O)OC1(C)C.
What is the InChIKey of 3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one?
The InChIKey is QBPPUEAPDIGUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c1-13-17(19(26)27-20(13,2)3)18(25)23-10-8-22(9-11-23)16(24)12-14-4-6-15(21)7-5-14/h4-7H,8-12H2,1-3H3.
What are the key properties of 3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one?
3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one has a molecular weight of 374.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]-4,5,5-trimethylfuran-2-one is sourced from PubChem (CID 51129726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).