N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide

C74H80F8N8O4S2 — CID 160569172

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

N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide (PubChem CID 160569172) has the molecular formula C74H80F8N8O4S2 and a molecular weight of 1393.82 g/mol. Its IUPAC name is N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide
• PubChem CID: 160569172
• Molecular Formula: C74H80F8N8O4S2
• Molecular Weight: 1393.82 g/mol
• Exact Mass: 1392.76
• IUPAC Name: N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide
• SMILES: [2H]c1c([2H])c(C(F)(F)F)c([2H])c([2H])c1-c1c([2H])c([2H])c(C([2H])([2H])N(C(=O)Cn2c(SC([2H])([2H])c3ccc(F)cc3)nc(=O)c3c2C([2H])([2H])C([2H])(C)C3([2H])[2H])C([2H])([2H])C([2H])([2H])N(CC)CC)c([2H])c1[2H].[2H]c1c([2H])c(C([2H])([2H])Sc2nc(=O)c3c(n2CC(=O)N(C([2H])(C)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/2C37H40F4N4O2S/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;1-4-43(5-2)21-22-44(25(3)27-11-13-28(14-12-27)29-15-17-30(18-16-29)37(39,40)41)34(46)23-45-33-8-6-7-32(33)35(47)42-36(45)48-24-26-9-19-31(38)20-10-26/h6-17,25H,4-5,18-24H2,1-3H3;9-20,25H,4-8,21-24H2,1-3H3/i6D,7D,10D,11D,12D,13D,14D,15D,18D2,19D2,20D2,21D2,22D2,24D2,25D;9D,10D,19D,20D,21D2,22D2,24D2,25D
• InChIKey: RAIBTDOGYDFMRB-RYLZYRJZSA-N
• XLogP: 15.25
• TPSA: 116.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1393.82
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide (CID 160569172) is N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide.

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

The canonical SMILES for N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide is [2H]c1c([2H])c(C(F)(F)F)c([2H])c([2H])c1-c1c([2H])c([2H])c(C([2H])([2H])N(C(=O)Cn2c(SC([2H])([2H])c3ccc(F)cc3)nc(=O)c3c2C([2H])([2H])C([2H])(C)C3([2H])[2H])C([2H])([2H])C([2H])([2H])N(CC)CC)c([2H])c1[2H].[2H]c1c([2H])c(C([2H])([2H])Sc2nc(=O)c3c(n2CC(=O)N(C([2H])(C)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 N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide?

The InChIKey is RAIBTDOGYDFMRB-RYLZYRJZSA-N. The full InChI is InChI=1S/2C37H40F4N4O2S/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;1-4-43(5-2)21-22-44(25(3)27-11-13-28(14-12-27)29-15-17-30(18-16-29)37(39,40)41)34(46)23-45-33-8-6-7-32(33)35(47)42-36(45)48-24-26-9-19-31(38)20-10-26/h6-17,25H,4-5,18-24H2,1-3H3;9-20,25H,4-8,21-24H2,1-3H3/i6D,7D,10D,11D,12D,13D,14D,15D,18D2,19D2,20D2,21D2,22D2,24D2,25D;9D,10D,19D,20D,21D2,22D2,24D2,25D.

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

N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide has a molecular weight of 1393.82 g/mol, XLogP of 15.25, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-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]acetamide;N-[dideuterio-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]-2-[5,5,6,7,7-pentadeuterio-2-[dideuterio-(4-fluorophenyl)methyl]sulfanyl-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[1,1,2,2-tetradeuterio-2-(diethylamino)ethyl]acetamide is sourced from PubChem (CID 160569172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).