3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one

C28H28ClFN4O4 — CID 171362524

About 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one

3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one (PubChem CID 171362524) has the molecular formula C28H28ClFN4O4 and a molecular weight of 539.01 g/mol. Its IUPAC name is 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

• Compound Name: 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one
• PubChem CID: 171362524
• Molecular Formula: C28H28ClFN4O4
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.18
• IUPAC Name: 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one
• SMILES: Cc1cc(C2NOC(=O)N2)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1
• InChI: InChI=1S/C28H28ClFN4O4/c1-16-12-18(26-32-27(35)38-33-26)14-31-23(16)15-34-10-8-17(9-11-34)20-4-3-5-24-25(20)37-28(2,36-24)21-7-6-19(29)13-22(21)30/h3-7,12-14,17,26,33H,8-11,15H2,1-2H3,(H,32,35)
• InChIKey: ZONHZCCSAGPSHP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 84.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?

The IUPAC name of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one (CID 171362524) is 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one.

What is the SMILES notation for 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?

The canonical SMILES for 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one is Cc1cc(C2NOC(=O)N2)cnc1CN1CCC(c2cccc3c2OC(C)(c2ccc(Cl)cc2F)O3)CC1.

What is the InChIKey of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?

The InChIKey is ZONHZCCSAGPSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN4O4/c1-16-12-18(26-32-27(35)38-33-26)14-31-23(16)15-34-10-8-17(9-11-34)20-4-3-5-24-25(20)37-28(2,36-24)21-7-6-19(29)13-22(21)30/h3-7,12-14,17,26,33H,8-11,15H2,1-2H3,(H,32,35).

What are the key properties of 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one?

3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 539.01 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-5-methyl-3-pyridinyl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 171362524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).