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

C73H78F8N8O4S2 — CID 158477145

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

2,2-dideuterio-2-[2-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[5,5,6,6,7,7-hexadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 158477145) has the molecular formula C73H78F8N8O4S2 and a molecular weight of 1380.80 g/mol. Its IUPAC name is 2,2-dideuterio-2-[2-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[5,5,6,6,7,7-hexadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2,2-dideuterio-2-[2-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[5,5,6,6,7,7-hexadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 158477145
• Molecular Formula: C73H78F8N8O4S2
• Molecular Weight: 1380.80 g/mol
• Exact Mass: 1379.75
• IUPAC Name: 2,2-dideuterio-2-[2-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[5,5,6,6,7,7-hexadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c(C(F)(F)F)c(C)c2[2H])c([2H])c([2H])c1CN(C(=O)C([2H])([2H])n1c(SC([2H])([2H])c2ccc(F)cc2)nc(=O)c2c1C([2H])([2H])C([2H])([2H])C2([2H])[2H])C([2H])([2H])C([2H])([2H])N(CC)CC.[2H]c1c([2H])c(C([2H])([2H])Sc2nc(=O)c3c(n2C([2H])([2H])C(=O)N(Cc2ccc(-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/C37H40F4N4O2S.C36H38F4N4O2S/c1-4-43(5-2)19-20-44(22-26-9-13-28(14-10-26)29-15-18-32(25(3)21-29)37(39,40)41)34(46)23-45-33-8-6-7-31(33)35(47)42-36(45)48-24-27-11-16-30(38)17-12-27;1-3-42(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/h9-18,21H,4-8,19-20,22-24H2,1-3H3;8-19H,3-7,20-24H2,1-2H3/i6D2,7D2,8D2,9D,10D,13D,14D,15D,18D,19D2,20D2,21D,23D2,24D2;10D,11D,18D,19D,20D2,21D2,23D2,24D2
• InChIKey: HHBPMQRWKOKMIA-XIPCGBLFSA-N
• XLogP: 14.75
• TPSA: 116.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.80
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2,2-dideuterio-2-[2-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[5,5,6,6,7,7-hexadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 158477145) is 2,2-dideuterio-2-[2-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[5,5,6,6,7,7-hexadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for 2,2-dideuterio-2-[2-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[5,5,6,6,7,7-hexadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]c1c([2H])c(-c2c([2H])c([2H])c(C(F)(F)F)c(C)c2[2H])c([2H])c([2H])c1CN(C(=O)C([2H])([2H])n1c(SC([2H])([2H])c2ccc(F)cc2)nc(=O)c2c1C([2H])([2H])C([2H])([2H])C2([2H])[2H])C([2H])([2H])C([2H])([2H])N(CC)CC.[2H]c1c([2H])c(C([2H])([2H])Sc2nc(=O)c3c(n2C([2H])([2H])C(=O)N(Cc2ccc(-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-2-[2-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[5,5,6,6,7,7-hexadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide?

The InChIKey is HHBPMQRWKOKMIA-XIPCGBLFSA-N. The full InChI is InChI=1S/C37H40F4N4O2S.C36H38F4N4O2S/c1-4-43(5-2)19-20-44(22-26-9-13-28(14-10-26)29-15-18-32(25(3)21-29)37(39,40)41)34(46)23-45-33-8-6-7-31(33)35(47)42-36(45)48-24-27-11-16-30(38)17-12-27;1-3-42(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/h9-18,21H,4-8,19-20,22-24H2,1-3H3;8-19H,3-7,20-24H2,1-2H3/i6D2,7D2,8D2,9D,10D,13D,14D,15D,18D,19D2,20D2,21D,23D2,24D2;10D,11D,18D,19D,20D2,21D2,23D2,24D2.

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

2,2-dideuterio-2-[2-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[5,5,6,6,7,7-hexadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 1380.80 g/mol, XLogP of 14.75, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dideuterio-2-[2-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]sulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-2-[5,5,6,6,7,7-hexadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]-N-[[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 158477145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).