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

C37H40F4N4O2S — CID 58546328

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

N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide (PubChem CID 58546328) has the molecular formula C37H40F4N4O2S and a molecular weight of 699.93 g/mol. Its IUPAC name is N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide
• PubChem CID: 58546328
• Molecular Formula: C37H40F4N4O2S
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.40
• IUPAC Name: N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide
• SMILES: [2H]c1c([2H])c(C([2H])([2H])N(C(=O)Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2C([2H])([2H])C([2H])([2H])C3([2H])[2H])C([2H])([2H])C([2H])([2H])N(CC)CC)c([2H])c([2H])c1-c1c([2H])c([2H])c(C(F)(F)F)c(C)c1[2H]
• InChI: InChI=1S/C37H40F4N4O2S/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/h9-18,21H,4-8,19-20,22-24H2,1-3H3/i6D2,7D2,8D2,9D,10D,13D,14D,15D,18D,19D2,20D2,21D,22D2
• InChIKey: GVZMGVLVFKBXLB-VIPWZQBQSA-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	699.93
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide (CID 58546328) is N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide.

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

The canonical SMILES for N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide is [2H]c1c([2H])c(C([2H])([2H])N(C(=O)Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2C([2H])([2H])C([2H])([2H])C3([2H])[2H])C([2H])([2H])C([2H])([2H])N(CC)CC)c([2H])c([2H])c1-c1c([2H])c([2H])c(C(F)(F)F)c(C)c1[2H].

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

The InChIKey is GVZMGVLVFKBXLB-VIPWZQBQSA-N. The full InChI is InChI=1S/C37H40F4N4O2S/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/h9-18,21H,4-8,19-20,22-24H2,1-3H3/i6D2,7D2,8D2,9D,10D,13D,14D,15D,18D,19D2,20D2,21D,22D2.

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

N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide has a molecular weight of 699.93 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-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,6-trideuterio-5-methyl-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,6,7,7-hexadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 58546328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).