N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide

C37H40F4N4O2S — CID 58546509

About N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide

N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide (PubChem CID 58546509) has the molecular formula C37H40F4N4O2S and a molecular weight of 685.84 g/mol. Its IUPAC name is N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide
• PubChem CID: 58546509
• Molecular Formula: C37H40F4N4O2S
• Molecular Weight: 685.84 g/mol
• Exact Mass: 685.31
• IUPAC Name: N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide
• SMILES: [2H]C([2H])(C)N(CCN(C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)C([2H])(C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C([2H])([2H])C
• InChI: InChI=1S/C37H40F4N4O2S/c1-4-43(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/h9-20,25H,4-8,21-24H2,1-3H3/i4D2,5D2,25D
• InChIKey: MJNRYUOITXIXRO-PCIWJTPOSA-N
• XLogP: 7.78
• 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	685.84
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide (CID 58546509) is N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide.

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

The canonical SMILES for N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide is [2H]C([2H])(C)N(CCN(C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2)C([2H])(C)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C([2H])([2H])C.

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

The InChIKey is MJNRYUOITXIXRO-PCIWJTPOSA-N. The full InChI is InChI=1S/C37H40F4N4O2S/c1-4-43(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/h9-20,25H,4-8,21-24H2,1-3H3/i4D2,5D2,25D.

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

N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide has a molecular weight of 685.84 g/mol, XLogP of 7.78, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis(1,1-dideuterioethyl)amino]ethyl]-N-[1-deuterio-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]acetamide is sourced from PubChem (CID 58546509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).