1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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 71181874

IUPAC1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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
SMILESCC(c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N(C)CCCN(C)C
InChIInChI=1S/C39H43F4N7OS/c1-26(48(4)22-6-21-47(2)3)36-46-45-35(50(36)23-27-9-13-29(14-10-27)30-15-17-31(18-16-30)39(41,42)43)24-49-34-8-5-7-33(34)37(51)44-38(49)52-25-28-11-19-32(40)20-12-28/h9-20,26H,5-8,21-25H2,1-4H3
InChIKeyFGOBCJXNNVJAOQ-UHFFFAOYSA-N
MW733.88 g/mol
LogP7.48
Rot. Bonds14

About 1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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 71181874) has the molecular formula C39H43F4N7OS and a molecular weight of 733.88 g/mol. Its IUPAC name is 1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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 Name1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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 CID71181874
Molecular FormulaC39H43F4N7OS
Molecular Weight733.88 g/mol
Exact Mass733.32
IUPAC Name1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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
SMILESCC(c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N(C)CCCN(C)C
InChIInChI=1S/C39H43F4N7OS/c1-26(48(4)22-6-21-47(2)3)36-46-45-35(50(36)23-27-9-13-29(14-10-27)30-15-17-31(18-16-30)39(41,42)43)24-49-34-8-5-7-33(34)37(51)44-38(49)52-25-28-11-19-32(40)20-12-28/h9-20,26H,5-8,21-25H2,1-4H3
InChIKeyFGOBCJXNNVJAOQ-UHFFFAOYSA-N
XLogP7.48
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.88
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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 71181874) is 1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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 CC(c1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N(C)CCCN(C)C.
What is the InChIKey of 1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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 FGOBCJXNNVJAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F4N7OS/c1-26(48(4)22-6-21-47(2)3)36-46-45-35(50(36)23-27-9-13-29(14-10-27)30-15-17-31(18-16-30)39(41,42)43)24-49-34-8-5-7-33(34)37(51)44-38(49)52-25-28-11-19-32(40)20-12-28/h9-20,26H,5-8,21-25H2,1-4H3.
What are the key properties of 1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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 7.48, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-[3-(dimethylamino)propyl-methylamino]ethyl]-4-[[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 71181874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).