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

C33H36F2N4O2 — CID 158954830

IUPAC3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide
SMILES[2H]c1cc(C(=O)NC2=NCc3ccc(Cc4cc(F)cc(F)c4)cc32)c(CC2CC([2H])([2H])OC([2H])([2H])C2)c([2H])c1N1C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=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,8D2,9D2,10D2,11D2,12D2,13D2,19D
InChIKeyJITMWVXJOXVLNV-SSEADSHOSA-N
MW575.78 g/mol
LogP4.97
Rot. Bonds7

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

3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide (PubChem CID 158954830) has the molecular formula C33H36F2N4O2 and a molecular weight of 575.78 g/mol. Its IUPAC name is 3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide
PubChem CID158954830
Molecular FormulaC33H36F2N4O2
Molecular Weight575.78 g/mol
Exact Mass575.39
IUPAC Name3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide
SMILES[2H]c1cc(C(=O)NC2=NCc3ccc(Cc4cc(F)cc(F)c4)cc32)c(CC2CC([2H])([2H])OC([2H])([2H])C2)c([2H])c1N1C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=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,8D2,9D2,10D2,11D2,12D2,13D2,19D
InChIKeyJITMWVXJOXVLNV-SSEADSHOSA-N
XLogP4.97
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.78
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide with MolForge

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Related Compounds

3,5-dideuterio-N-[6-[(3-fluoro-5-methylphenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide
CID 159388339
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
3,5-dideuterio-N-[6-[dideuterio-(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide;3,5-dideuterio-N-[6-[dideuterio-(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-(oxan-4-ylmethyl)benzamide;N-[6-[dideuterio-(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 158954843
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
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-[(4-hydroxycyclohexyl)methyl]-4-(4-methylpiperazin-1-yl)benzamide
CID 147326867
3,5-dideuterio-N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-(oxan-4-ylamino)benzamide
CID 146444358
4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide
CID 147364943
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-fluoro-4-(4-methylpiperazin-1-yl)benzamide
CID 149293464
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]benzamide
CID 147759036
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-3-(4-methylpiperazin-1-yl)benzamide
CID 146955895
N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(1,3-dimethoxypropan-2-ylamino)-4-(4-methylpiperazin-1-yl)benzamide
CID 152880361
N-[5-[(3,5-difluorophenyl)methyl]-1H-indazol-3-yl]-2-(oxan-4-ylamino)-4-[4-(trideuteriomethyl)piperazin-1-yl]benzamide
CID 146444351

Frequently Asked Questions

What is the IUPAC name of 3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide?
The IUPAC name of 3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide (CID 158954830) is 3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide.
What is the SMILES notation for 3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide?
The canonical SMILES for 3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide is [2H]c1cc(C(=O)NC2=NCc3ccc(Cc4cc(F)cc(F)c4)cc32)c(CC2CC([2H])([2H])OC([2H])([2H])C2)c([2H])c1N1C([2H])([2H])C([2H])([2H])N(C([2H])([2H])[2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide?
The InChIKey is JITMWVXJOXVLNV-SSEADSHOSA-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,8D2,9D2,10D2,11D2,12D2,13D2,19D.
What are the key properties of 3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide?
3,5-dideuterio-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide has a molecular weight of 575.78 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-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-4-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]-2-[(2,2,6,6-tetradeuteriooxan-4-yl)methyl]benzamide is sourced from PubChem (CID 158954830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).