2-[2-[dideuterio-(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

C36H38F4N4O2S — CID 58546364

About 2-[2-[dideuterio-(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-(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 (PubChem CID 58546364) has the molecular formula C36H38F4N4O2S and a molecular weight of 672.82 g/mol. Its IUPAC name is 2-[2-[dideuterio-(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.

Molecular Properties

• Compound Name: 2-[2-[dideuterio-(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
• PubChem CID: 58546364
• Molecular Formula: C36H38F4N4O2S
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.30
• IUPAC Name: 2-[2-[dideuterio-(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
• SMILES: [2H]C([2H])(Sc1nc(=O)c2c(n1CC(=O)N(Cc1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C([2H])([2H])C([2H])([2H])N(CC)CC)CCC2)c1ccc(F)cc1
• InChI: InChI=1S/C36H38F4N4O2S/c1-3-42(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/h8-19H,3-7,20-24H2,1-2H3/i20D2,21D2,24D2
• InChIKey: WDPFJWLDPVQCAJ-KSLMLZEBSA-N
• XLogP: 7.22
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[dideuterio-(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?

The IUPAC name of 2-[2-[dideuterio-(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 (CID 58546364) is 2-[2-[dideuterio-(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.

What is the SMILES notation for 2-[2-[dideuterio-(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?

The canonical SMILES for 2-[2-[dideuterio-(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 is [2H]C([2H])(Sc1nc(=O)c2c(n1CC(=O)N(Cc1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C([2H])([2H])C([2H])([2H])N(CC)CC)CCC2)c1ccc(F)cc1.

What is the InChIKey of 2-[2-[dideuterio-(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?

The InChIKey is WDPFJWLDPVQCAJ-KSLMLZEBSA-N. The full InChI is InChI=1S/C36H38F4N4O2S/c1-3-42(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/h8-19H,3-7,20-24H2,1-2H3/i20D2,21D2,24D2.

What are the key properties of 2-[2-[dideuterio-(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-(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 has a molecular weight of 672.82 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[dideuterio-(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 is sourced from PubChem (CID 58546364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).