3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione

C16H21FN4O2 — CID 171637335

IUPAC3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(Nc2ccc(N3CCNCC3)c(F)c2)C1=O
InChIInChI=1S/C16H21FN4O2/c1-20-15(22)5-3-13(16(20)23)19-11-2-4-14(12(17)10-11)21-8-6-18-7-9-21/h2,4,10,13,18-19H,3,5-9H2,1H3
InChIKeyILIKIPCHQKYREU-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.79
Rot. Bonds3

About 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione

3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione (PubChem CID 171637335) has the molecular formula C16H21FN4O2 and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione
PubChem CID171637335
Molecular FormulaC16H21FN4O2
Molecular Weight320.37 g/mol
Exact Mass320.16
IUPAC Name3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(Nc2ccc(N3CCNCC3)c(F)c2)C1=O
InChIInChI=1S/C16H21FN4O2/c1-20-15(22)5-3-13(16(20)23)19-11-2-4-14(12(17)10-11)21-8-6-18-7-9-21/h2,4,10,13,18-19H,3,5-9H2,1H3
InChIKeyILIKIPCHQKYREU-UHFFFAOYSA-N
XLogP0.79
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione (CID 171637335) is 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione is CN1C(=O)CCC(Nc2ccc(N3CCNCC3)c(F)c2)C1=O.
What is the InChIKey of 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione?
The InChIKey is ILIKIPCHQKYREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O2/c1-20-15(22)5-3-13(16(20)23)19-11-2-4-14(12(17)10-11)21-8-6-18-7-9-21/h2,4,10,13,18-19H,3,5-9H2,1H3.
What are the key properties of 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione?
3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione has a molecular weight of 320.37 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-piperazin-1-ylanilino)-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 171637335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).