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

C36H38F4N4O2S — CID 58546532

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

2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide (PubChem CID 58546532) has the molecular formula C36H38F4N4O2S and a molecular weight of 678.86 g/mol. Its IUPAC name is 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide
• PubChem CID: 58546532
• Molecular Formula: C36H38F4N4O2S
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.34
• IUPAC Name: 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide
• SMILES: [2H]c1c([2H])c(CSc2nc(=O)c3c(n2C([2H])([2H])C(=O)N(C([2H])([2H])c2ccc(-c4ccc(C(F)(F)F)cc4)cc2)C([2H])([2H])C([2H])([2H])N(CC)CC)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/i10D,11D,18D,19D,20D2,21D2,22D2,23D2
• InChIKey: WDPFJWLDPVQCAJ-AIUYPVDGSA-N
• XLogP: 7.22
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide (CID 58546532) is 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide.

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

The canonical SMILES for 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide is [2H]c1c([2H])c(CSc2nc(=O)c3c(n2C([2H])([2H])C(=O)N(C([2H])([2H])c2ccc(-c4ccc(C(F)(F)F)cc4)cc2)C([2H])([2H])C([2H])([2H])N(CC)CC)CCC3)c([2H])c([2H])c1F.

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

The InChIKey is WDPFJWLDPVQCAJ-AIUYPVDGSA-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/i10D,11D,18D,19D,20D2,21D2,22D2,23D2.

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

2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide has a molecular weight of 678.86 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 58546532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).