1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide

C44H57ClN4O2 — CID 159149683

About 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide

1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide (PubChem CID 159149683) has the molecular formula C44H57ClN4O2 and a molecular weight of 765.76 g/mol. Its IUPAC name is 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide.

Molecular Properties

• Compound Name: 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
• PubChem CID: 159149683
• Molecular Formula: C44H57ClN4O2
• Molecular Weight: 765.76 g/mol
• Exact Mass: 764.77
• IUPAC Name: 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide
• SMILES: [2H]c1c([2H])c([2H])c(C([2H])([2H])C([2H])([2H])Cl)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2([2H])C([2H])([2H])C([2H])([2H])NC([2H])([2H])C2([2H])[2H])c([2H])c1[2H]
• InChI: InChI=1S/C22H28N2O.C14H20N2O.C8H9Cl/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13;9-7-6-8-4-2-1-3-5-8/h3-12,21H,2,13-18H2,1H3;3-7,13,15H,2,8-11H2,1H3;1-5H,6-7H2/i1D3,2D2,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D2,14D2,15D2,16D2,17D2,18D2,21D;1D3,2D2,3D,4D,5D,6D,7D,8D2,9D2,10D2,11D2,13D;1D,2D,3D,4D,5D,6D2,7D2
• InChIKey: KJCTWJMMLAQVOE-GLBPMPSDSA-N
• XLogP: 8.79
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.76
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?

The IUPAC name of 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide (CID 159149683) is 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide.

What is the SMILES notation for 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?

The canonical SMILES for 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide is [2H]c1c([2H])c([2H])c(C([2H])([2H])C([2H])([2H])Cl)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])c3c([2H])c([2H])c([2H])c([2H])c3[2H])C([2H])([2H])C2([2H])[2H])c([2H])c1[2H].[2H]c1c([2H])c([2H])c(N(C(=O)C([2H])([2H])C([2H])([2H])[2H])C2([2H])C([2H])([2H])C([2H])([2H])NC([2H])([2H])C2([2H])[2H])c([2H])c1[2H].

What is the InChIKey of 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?

The InChIKey is KJCTWJMMLAQVOE-GLBPMPSDSA-N. The full InChI is InChI=1S/C22H28N2O.C14H20N2O.C8H9Cl/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19;1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13;9-7-6-8-4-2-1-3-5-8/h3-12,21H,2,13-18H2,1H3;3-7,13,15H,2,8-11H2,1H3;1-5H,6-7H2/i1D3,2D2,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D2,14D2,15D2,16D2,17D2,18D2,21D;1D3,2D2,3D,4D,5D,6D,7D,8D2,9D2,10D2,11D2,13D;1D,2D,3D,4D,5D,6D2,7D2.

What are the key properties of 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide?

1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide has a molecular weight of 765.76 g/mol, XLogP of 8.79, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloro-1,1,2,2-tetradeuterioethyl)-2,3,4,5,6-pentadeuteriobenzene;2,2,3,3,3-pentadeuterio-N-(2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide;2,2,3,3,3-pentadeuterio-N-[2,2,3,3,4,5,5,6,6-nonadeuterio-1-[1,1,2,2-tetradeuterio-2-(2,3,4,5,6-pentadeuteriophenyl)ethyl]piperidin-4-yl]-N-(2,3,4,5,6-pentadeuteriophenyl)propanamide is sourced from PubChem (CID 159149683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).