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

C33H36F2N4O2 — CID 158954833

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

3,5-dideuterio-N-[6-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide (PubChem CID 158954833) has the molecular formula C33H36F2N4O2 and a molecular weight of 569.74 g/mol. Its IUPAC name is 3,5-dideuterio-N-[6-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dideuterio-N-[6-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide
• PubChem CID: 158954833
• Molecular Formula: C33H36F2N4O2
• Molecular Weight: 569.74 g/mol
• Exact Mass: 569.35
• IUPAC Name: 3,5-dideuterio-N-[6-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide
• SMILES: [2H]c1cc(C(=O)NC2=NCc3ccc(Cc4cc(F)c([2H])c(F)c4)cc32)c(CC2CCOCC2)c([2H])c1N1C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C1([2H])[2H]
• 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)/i4D,8D2,9D2,10D2,11D2,19D,20D
• InChIKey: JITMWVXJOXVLNV-HAJDWVFTSA-N
• XLogP: 4.97
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.74
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-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide?

The IUPAC name of 3,5-dideuterio-N-[6-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide (CID 158954833) is 3,5-dideuterio-N-[6-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide.

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

The canonical SMILES for 3,5-dideuterio-N-[6-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide is [2H]c1cc(C(=O)NC2=NCc3ccc(Cc4cc(F)c([2H])c(F)c4)cc32)c(CC2CCOCC2)c([2H])c1N1C([2H])([2H])C([2H])([2H])N(C)C([2H])([2H])C1([2H])[2H].

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

The InChIKey is JITMWVXJOXVLNV-HAJDWVFTSA-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)/i4D,8D2,9D2,10D2,11D2,19D,20D.

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

3,5-dideuterio-N-[6-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide has a molecular weight of 569.74 g/mol, XLogP of 4.97, 6 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-[(4-deuterio-3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)-2-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 158954833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).