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

C37H40F4N4O2S — CID 58546376

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

2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide (PubChem CID 58546376) has the molecular formula C37H40F4N4O2S and a molecular weight of 693.89 g/mol. Its IUPAC name is 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide
• PubChem CID: 58546376
• Molecular Formula: C37H40F4N4O2S
• Molecular Weight: 693.89 g/mol
• Exact Mass: 693.36
• IUPAC Name: 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide
• SMILES: [2H]c1c([2H])c(CSc2nc(=O)c3c(n2C([2H])([2H])C(=O)N(CCN(CC)CC)C([2H])([2H])c2ccc(-c4ccc(C(F)(F)F)cc4)cc2)C([2H])([2H])C([2H])(C)C3([2H])[2H])c([2H])c([2H])c1F
• InChI: InChI=1S/C37H40F4N4O2S/c1-4-43(5-2)18-19-44(22-26-6-10-28(11-7-26)29-12-14-30(15-13-29)37(39,40)41)34(46)23-45-33-21-25(3)20-32(33)35(47)42-36(45)48-24-27-8-16-31(38)17-9-27/h6-17,25H,4-5,18-24H2,1-3H3/i8D,9D,16D,17D,20D2,21D2,22D2,23D2,25D
• InChIKey: QKGLJWTWWULHSX-HQXFSNHOSA-N
• XLogP: 7.47
• 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	693.89
LogP ≤ 5	7.47
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]-N-[2-(diethylamino)ethyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide?

The IUPAC name of 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide (CID 58546376) is 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide.

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

The canonical SMILES for 2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide is [2H]c1c([2H])c(CSc2nc(=O)c3c(n2C([2H])([2H])C(=O)N(CCN(CC)CC)C([2H])([2H])c2ccc(-c4ccc(C(F)(F)F)cc4)cc2)C([2H])([2H])C([2H])(C)C3([2H])[2H])c([2H])c([2H])c1F.

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

The InChIKey is QKGLJWTWWULHSX-HQXFSNHOSA-N. The full InChI is InChI=1S/C37H40F4N4O2S/c1-4-43(5-2)18-19-44(22-26-6-10-28(11-7-26)29-12-14-30(15-13-29)37(39,40)41)34(46)23-45-33-21-25(3)20-32(33)35(47)42-36(45)48-24-27-8-16-31(38)17-9-27/h6-17,25H,4-5,18-24H2,1-3H3/i8D,9D,16D,17D,20D2,21D2,22D2,23D2,25D.

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

2,2-dideuterio-N-[dideuterio-[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-N-[2-(diethylamino)ethyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide has a molecular weight of 693.89 g/mol, XLogP of 7.47, 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]-N-[2-(diethylamino)ethyl]-2-[5,5,6,7,7-pentadeuterio-6-methyl-4-oxo-2-[(2,3,5,6-tetradeuterio-4-fluorophenyl)methylsulfanyl]cyclopenta[d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 58546376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).