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

C37H40F4N4O2S — CID 58546206

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

N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,6-trideuterio-5-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 58546206) has the molecular formula C37H40F4N4O2S and a molecular weight of 697.92 g/mol. Its IUPAC name is N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,6-trideuterio-5-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,6-trideuterio-5-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 58546206
• Molecular Formula: C37H40F4N4O2S
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.39
• IUPAC Name: N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,6-trideuterio-5-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: [2H]c1c([2H])c(C([2H])([2H])N(C(=O)C([2H])([2H])n2c(SC([2H])([2H])c3ccc(F)cc3)nc(=O)c3c2CCC3)C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C)C([2H])([2H])C)c([2H])c(C)c1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C37H40F4N4O2S/c1-4-43(5-2)19-20-44(22-27-11-18-31(25(3)21-27)28-12-14-29(15-13-28)37(39,40)41)34(46)23-45-33-8-6-7-32(33)35(47)42-36(45)48-24-26-9-16-30(38)17-10-26/h9-18,21H,4-8,19-20,22-24H2,1-3H3/i4D2,5D2,11D,18D,19D2,20D2,21D,22D2,23D2,24D2
• InChIKey: WPIASVYAKOHMOP-NMRPONOASA-N
• XLogP: 7.53
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.92
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,6-trideuterio-5-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 58546206) is N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,6-trideuterio-5-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,6-trideuterio-5-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]c1c([2H])c(C([2H])([2H])N(C(=O)C([2H])([2H])n2c(SC([2H])([2H])c3ccc(F)cc3)nc(=O)c3c2CCC3)C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C)C([2H])([2H])C)c([2H])c(C)c1-c1ccc(C(F)(F)F)cc1.

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

The InChIKey is WPIASVYAKOHMOP-NMRPONOASA-N. The full InChI is InChI=1S/C37H40F4N4O2S/c1-4-43(5-2)19-20-44(22-27-11-18-31(25(3)21-27)28-12-14-29(15-13-28)37(39,40)41)34(46)23-45-33-8-6-7-32(33)35(47)42-36(45)48-24-26-9-16-30(38)17-10-26/h9-18,21H,4-8,19-20,22-24H2,1-3H3/i4D2,5D2,11D,18D,19D2,20D2,21D,22D2,23D2,24D2.

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

N-[2-[bis(1,1-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,6-trideuterio-5-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 697.92 g/mol, XLogP of 7.53, 13 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-dideuterioethyl)amino]-1,1,2,2-tetradeuterioethyl]-2,2-dideuterio-2-[2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[dideuterio-[2,3,6-trideuterio-5-methyl-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 58546206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).