3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione

C18H23FN4O2 — CID 170749462

IUPAC3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione
SMILES[H]/N=C(/c1cc(F)c(C2CCNCC2)cc1NC)C1CCC(=O)NC1=O
InChIInChI=1S/C18H23FN4O2/c1-21-15-9-12(10-4-6-22-7-5-10)14(19)8-13(15)17(20)11-2-3-16(24)23-18(11)25/h8-11,20-22H,2-7H2,1H3,(H,23,24,25)/b20-17+
InChIKeyQGERKRWLXSNVSV-LVZFUZTISA-N
MW346.41 g/mol
LogP1.76
Rot. Bonds4

About 3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione

3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione (PubChem CID 170749462) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione
PubChem CID170749462
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione
SMILES[H]/N=C(/c1cc(F)c(C2CCNCC2)cc1NC)C1CCC(=O)NC1=O
InChIInChI=1S/C18H23FN4O2/c1-21-15-9-12(10-4-6-22-7-5-10)14(19)8-13(15)17(20)11-2-3-16(24)23-18(11)25/h8-11,20-22H,2-7H2,1H3,(H,23,24,25)/b20-17+
InChIKeyQGERKRWLXSNVSV-LVZFUZTISA-N
XLogP1.76
TPSA94.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione?
The IUPAC name of 3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione (CID 170749462) is 3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione is [H]/N=C(/c1cc(F)c(C2CCNCC2)cc1NC)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione?
The InChIKey is QGERKRWLXSNVSV-LVZFUZTISA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-21-15-9-12(10-4-6-22-7-5-10)14(19)8-13(15)17(20)11-2-3-16(24)23-18(11)25/h8-11,20-22H,2-7H2,1H3,(H,23,24,25)/b20-17+.
What are the key properties of 3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione?
3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione has a molecular weight of 346.41 g/mol, XLogP of 1.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(methylamino)-4-piperidin-4-ylbenzenecarboximidoyl]piperidine-2,6-dione is sourced from PubChem (CID 170749462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).