3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide

C29H30FN3O4 — CID 46067672

About 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide

3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide (PubChem CID 46067672) has the molecular formula C29H30FN3O4 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
• PubChem CID: 46067672
• Molecular Formula: C29H30FN3O4
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.22
• IUPAC Name: 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
• SMILES: Cc1cc(C2CCC(C(=O)NCc3ccc4c(c3)OCO4)CN2C(=O)NCc2ccccc2)ccc1F
• InChI: InChI=1S/C29H30FN3O4/c1-19-13-22(8-10-24(19)30)25-11-9-23(17-33(25)29(35)32-15-20-5-3-2-4-6-20)28(34)31-16-21-7-12-26-27(14-21)37-18-36-26/h2-8,10,12-14,23,25H,9,11,15-18H2,1H3,(H,31,34)(H,32,35)
• InChIKey: TXURZOWAIFSENX-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?

The IUPAC name of 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide (CID 46067672) is 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide.

What is the SMILES notation for 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?

The canonical SMILES for 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide is Cc1cc(C2CCC(C(=O)NCc3ccc4c(c3)OCO4)CN2C(=O)NCc2ccccc2)ccc1F.

What is the InChIKey of 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?

The InChIKey is TXURZOWAIFSENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4/c1-19-13-22(8-10-24(19)30)25-11-9-23(17-33(25)29(35)32-15-20-5-3-2-4-6-20)28(34)31-16-21-7-12-26-27(14-21)37-18-36-26/h2-8,10,12-14,23,25H,9,11,15-18H2,1H3,(H,31,34)(H,32,35).

What are the key properties of 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide?

3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide has a molecular weight of 503.57 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-benzyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide is sourced from PubChem (CID 46067672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).