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

C110H118F12N12O6S3 — CID 158055309

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

N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[5,5,6,7,7-pentadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-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]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (PubChem CID 158055309) has the molecular formula C110H118F12N12O6S3 and a molecular weight of 2064.63 g/mol. Its IUPAC name is N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[5,5,6,7,7-pentadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-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]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[5,5,6,7,7-pentadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-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]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• PubChem CID: 158055309
• Molecular Formula: C110H118F12N12O6S3
• Molecular Weight: 2064.63 g/mol
• Exact Mass: 2063.05
• IUPAC Name: N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[5,5,6,7,7-pentadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-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]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• SMILES: [2H]C([2H])(C)N(CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)C([2H])([2H])n1c(SCc2ccc(F)cc2)nc(=O)c2c1C([2H])([2H])C([2H])(C)C2([2H])[2H])C([2H])([2H])C.[2H]C([2H])(C)N(CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)C([2H])([2H])n1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)C([2H])([2H])C.[2H]c1c([2H])c(CSc2nc(=O)c3c(n2C([2H])([2H])C(=O)N(CCN(CC)CC)Cc2c([2H])c([2H])c(-c4c([2H])c([2H])c(C(F)(F)F)c([2H])c4[2H])c([2H])c2[2H])C([2H])([2H])C([2H])(C)C3([2H])[2H])c([2H])c([2H])c1F
• InChI: InChI=1S/2C37H40F4N4O2S.C36H38F4N4O2S/c2*1-4-43(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;1-3-42(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/h2*6-17,25H,4-5,18-24H2,1-3H3;8-19H,3-7,20-24H2,1-2H3/i6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,20D2,21D2,23D2,25D;4D2,5D2,20D2,21D2,23D2,25D;3D2,4D2,23D2
• InChIKey: FJZCCGGHNOGXCJ-ALFHRNGXSA-N
• XLogP: 22.15
• TPSA: 175.32 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 39
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.63
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

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

The IUPAC name of N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[5,5,6,7,7-pentadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-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]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide (CID 158055309) is N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[5,5,6,7,7-pentadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-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]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide.

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

The canonical SMILES for N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[5,5,6,7,7-pentadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-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]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is [2H]C([2H])(C)N(CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)C([2H])([2H])n1c(SCc2ccc(F)cc2)nc(=O)c2c1C([2H])([2H])C([2H])(C)C2([2H])[2H])C([2H])([2H])C.[2H]C([2H])(C)N(CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)C([2H])([2H])n1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)C([2H])([2H])C.[2H]c1c([2H])c(CSc2nc(=O)c3c(n2C([2H])([2H])C(=O)N(CCN(CC)CC)Cc2c([2H])c([2H])c(-c4c([2H])c([2H])c(C(F)(F)F)c([2H])c4[2H])c([2H])c2[2H])C([2H])([2H])C([2H])(C)C3([2H])[2H])c([2H])c([2H])c1F.

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

The InChIKey is FJZCCGGHNOGXCJ-ALFHRNGXSA-N. The full InChI is InChI=1S/2C37H40F4N4O2S.C36H38F4N4O2S/c2*1-4-43(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;1-3-42(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/h2*6-17,25H,4-5,18-24H2,1-3H3;8-19H,3-7,20-24H2,1-2H3/i6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,20D2,21D2,23D2,25D;4D2,5D2,20D2,21D2,23D2,25D;3D2,4D2,23D2.

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

N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[5,5,6,7,7-pentadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-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]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 2064.63 g/mol, XLogP of 22.15, 39 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-2,2-dideuterio-2-[5,5,6,7,7-pentadeuterio-2-[(4-fluorophenyl)methylsulfanyl]-6-methyl-4-oxocyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide;2,2-dideuterio-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]-N-[[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 158055309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).