N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

C36H38F4N4O2S — CID 54770798

About N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide

N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 54770798) has the molecular formula C36H38F4N4O2S and a molecular weight of 692.94 g/mol. Its IUPAC name is N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 54770798
• Molecular Formula: C36H38F4N4O2S
• Molecular Weight: 692.94 g/mol
• Exact Mass: 692.43
• IUPAC Name: N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: [2H]c1c([2H])c(CSc2nc(=O)c3c(n2CC(=O)N(Cc2c([2H])c([2H])c(-c4c([2H])c([2H])c(C(F)(F)F)c([2H])c4[2H])c([2H])c2[2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])CCC3)c([2H])c([2H])c1F
• InChI: InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3/i1D3,2D3,3D2,4D2,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D2,21D2
• InChIKey: WDPFJWLDPVQCAJ-SSNVPYTPSA-N
• XLogP: 7.22
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.94
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The IUPAC name of N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 54770798) is N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

What is the SMILES notation for N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The canonical SMILES for N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]c1c([2H])c(CSc2nc(=O)c3c(n2CC(=O)N(Cc2c([2H])c([2H])c(-c4c([2H])c([2H])c(C(F)(F)F)c([2H])c4[2H])c([2H])c2[2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])[2H])CCC3)c([2H])c([2H])c1F.

What is the InChIKey of N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is WDPFJWLDPVQCAJ-SSNVPYTPSA-N. The full InChI is InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3/i1D3,2D3,3D2,4D2,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D2,21D2.

What are the key properties of N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 692.94 g/mol, XLogP of 7.22, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 54770798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).