[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone

C22H24FN5O3 — CID 42521981

About [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone

[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone (PubChem CID 42521981) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
• PubChem CID: 42521981
• Molecular Formula: C22H24FN5O3
• Molecular Weight: 425.46 g/mol
• Exact Mass: 425.19
• IUPAC Name: [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
• SMILES: O=C(c1ccc2c(c1)no[n+]2[O-])N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1
• InChI: InChI=1S/C22H24FN5O3/c23-17-4-6-18(7-5-17)25-10-12-26(13-11-25)19-2-1-9-27(15-19)22(29)16-3-8-21-20(14-16)24-31-28(21)30/h3-8,14,19H,1-2,9-13,15H2/t19-/m1/s1
• InChIKey: IFILNYOKFUCBTC-LJQANCHMSA-N
• XLogP: 2.03
• TPSA: 79.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.46
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?

The IUPAC name of [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone (CID 42521981) is [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone.

What is the SMILES notation for [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?

The canonical SMILES for [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone is O=C(c1ccc2c(c1)no[n+]2[O-])N1CCC[C@@H](N2CCN(c3ccc(F)cc3)CC2)C1.

What is the InChIKey of [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?

The InChIKey is IFILNYOKFUCBTC-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24FN5O3/c23-17-4-6-18(7-5-17)25-10-12-26(13-11-25)19-2-1-9-27(15-19)22(29)16-3-8-21-20(14-16)24-31-28(21)30/h3-8,14,19H,1-2,9-13,15H2/t19-/m1/s1.

What are the key properties of [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone?

[(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone has a molecular weight of 425.46 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone is sourced from PubChem (CID 42521981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).