(4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine

C19H20FNO3 — CID 58878798

About (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine

(4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine (PubChem CID 58878798) has the molecular formula C19H20FNO3 and a molecular weight of 342.45 g/mol. Its IUPAC name is (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine.

Molecular Properties

• Compound Name: (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine
• PubChem CID: 58878798
• Molecular Formula: C19H20FNO3
• Molecular Weight: 342.45 g/mol
• Exact Mass: 342.22
• IUPAC Name: (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine
• SMILES: [2H]c1c([2H])c([C@@]2([2H])C(COc3ccc4c(c3)OC([2H])([2H])O4)C([2H])([2H])NC([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1F
• InChI: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14?,17-/m0/s1/i1D,2D,3D,4D,7D2,8D2,10D2,12D2,17D
• InChIKey: AHOUBRCZNHFOSL-HJISFPSRSA-N
• XLogP: 3.33
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.45
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine?

The IUPAC name of (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine (CID 58878798) is (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine.

What is the SMILES notation for (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine?

The canonical SMILES for (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine is [2H]c1c([2H])c([C@@]2([2H])C(COc3ccc4c(c3)OC([2H])([2H])O4)C([2H])([2H])NC([2H])([2H])C2([2H])[2H])c([2H])c([2H])c1F.

What is the InChIKey of (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine?

The InChIKey is AHOUBRCZNHFOSL-HJISFPSRSA-N. The full InChI is InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14?,17-/m0/s1/i1D,2D,3D,4D,7D2,8D2,10D2,12D2,17D.

What are the key properties of (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine?

(4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine has a molecular weight of 342.45 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2,2,3,3,4,6,6-heptadeuterio-5-[(2,2-dideuterio-1,3-benzodioxol-5-yl)oxymethyl]-4-(2,3,5,6-tetradeuterio-4-fluorophenyl)piperidine is sourced from PubChem (CID 58878798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).