3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C22H29FN4O3 — CID 110084230

About 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 110084230) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• PubChem CID: 110084230
• Molecular Formula: C22H29FN4O3
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.22
• IUPAC Name: 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• SMILES: CCCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)c3cccc(F)c3)CC1)C2=O
• InChI: InChI=1S/C22H29FN4O3/c1-2-10-25-13-8-22(9-14-25)20(29)27(21(30)24-22)18-6-11-26(12-7-18)19(28)16-4-3-5-17(23)15-16/h3-5,15,18H,2,6-14H2,1H3,(H,24,30)
• InChIKey: PKAOQNSXPGHZHZ-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 110084230) is 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCN1CCC2(CC1)NC(=O)N(C1CCN(C(=O)c3cccc(F)c3)CC1)C2=O.

What is the InChIKey of 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

The InChIKey is PKAOQNSXPGHZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-2-10-25-13-8-22(9-14-25)20(29)27(21(30)24-22)18-6-11-26(12-7-18)19(28)16-4-3-5-17(23)15-16/h3-5,15,18H,2,6-14H2,1H3,(H,24,30).

What are the key properties of 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?

3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 416.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(3-fluorobenzoyl)piperidin-4-yl]-8-propyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 110084230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).