1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

C39H43F4N7OS — CID 90219412

About 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one

1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (PubChem CID 90219412) has the molecular formula C39H43F4N7OS and a molecular weight of 733.88 g/mol. Its IUPAC name is 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
• PubChem CID: 90219412
• Molecular Formula: C39H43F4N7OS
• Molecular Weight: 733.88 g/mol
• Exact Mass: 733.32
• IUPAC Name: 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
• SMILES: CCN(CC)CCNC(C)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1Cn1cnnc1Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
• InChI: InChI=1S/C39H43F4N7OS/c1-4-48(5-2)20-19-44-26(3)34-21-29(28-13-15-31(16-14-28)39(41,42)43)11-12-30(34)22-49-25-45-47-36(49)23-50-35-8-6-7-33(35)37(51)46-38(50)52-24-27-9-17-32(40)18-10-27/h9-18,21,25-26,44H,4-8,19-20,22-24H2,1-3H3
• InChIKey: VNXLKRAPJQJOEL-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.88
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?

The IUPAC name of 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one (CID 90219412) is 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one.

What is the SMILES notation for 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?

The canonical SMILES for 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is CCN(CC)CCNC(C)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1Cn1cnnc1Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2.

What is the InChIKey of 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?

The InChIKey is VNXLKRAPJQJOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F4N7OS/c1-4-48(5-2)20-19-44-26(3)34-21-29(28-13-15-31(16-14-28)39(41,42)43)11-12-30(34)22-49-25-45-47-36(49)23-50-35-8-6-7-33(35)37(51)46-38(50)52-24-27-9-17-32(40)18-10-27/h9-18,21,25-26,44H,4-8,19-20,22-24H2,1-3H3.

What are the key properties of 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one?

1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one has a molecular weight of 733.88 g/mol, XLogP of 7.53, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[2-[1-[2-(diethylamino)ethylamino]ethyl]-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 90219412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).