3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide

C33H36F2N4O2 — CID 158954869

About 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide

3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide (PubChem CID 158954869) has the molecular formula C33H36F2N4O2 and a molecular weight of 566.72 g/mol. Its IUPAC name is 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
• PubChem CID: 158954869
• Molecular Formula: C33H36F2N4O2
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.33
• IUPAC Name: 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
• SMILES: [2H]c1cc(C(=O)NC2=NCc3ccc(C([2H])([2H])c4cc(F)c([2H])c(F)c4)cc32)c(CC2CCOCC2)c([2H])c1N1CCN(C([2H])([2H])[2H])CC1
• InChI: InChI=1S/C33H36F2N4O2/c1-38-8-10-39(11-9-38)29-4-5-30(26(19-29)15-22-6-12-41-13-7-22)33(40)37-32-31-18-23(2-3-25(31)21-36-32)14-24-16-27(34)20-28(35)17-24/h2-5,16-20,22H,6-15,21H2,1H3,(H,36,37,40)/i1D3,4D,14D2,19D,20D
• InChIKey: JITMWVXJOXVLNV-TULJBJKNSA-N
• XLogP: 4.97
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide?

The IUPAC name of 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide (CID 158954869) is 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide.

What is the SMILES notation for 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide?

The canonical SMILES for 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide is [2H]c1cc(C(=O)NC2=NCc3ccc(C([2H])([2H])c4cc(F)c([2H])c(F)c4)cc32)c(CC2CCOCC2)c([2H])c1N1CCN(C([2H])([2H])[2H])CC1.

What is the InChIKey of 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide?

The InChIKey is JITMWVXJOXVLNV-TULJBJKNSA-N. The full InChI is InChI=1S/C33H36F2N4O2/c1-38-8-10-39(11-9-38)29-4-5-30(26(19-29)15-22-6-12-41-13-7-22)33(40)37-32-31-18-23(2-3-25(31)21-36-32)14-24-16-27(34)20-28(35)17-24/h2-5,16-20,22H,6-15,21H2,1H3,(H,36,37,40)/i1D3,4D,14D2,19D,20D.

What are the key properties of 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide?

3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide has a molecular weight of 566.72 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dideuterio-N-[6-[dideuterio-(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 158954869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).