1-[[5-[1-[2-(dimethylamino)ethyl-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

C38H41F4N7OS — CID 71181861

IUPAC1-[[5-[1-[2-(dimethylamino)ethyl-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)CCN(C)C
InChIInChI=1S/C38H41F4N7OS/c1-25(47(4)21-20-46(2)3)35-45-44-34(49(35)22-26-8-12-28(13-9-26)29-14-16-30(17-15-29)38(40,41)42)23-48-33-7-5-6-32(33)36(50)43-37(48)51-24-27-10-18-31(39)19-11-27/h8-19,25H,5-7,20-24H2,1-4H3
InChIKeyTVYKSXYNPUZARC-UHFFFAOYSA-N
MW719.85 g/mol
LogP7.09
Rot. Bonds13

About 1-[[5-[1-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-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 71181861) has the molecular formula C38H41F4N7OS and a molecular weight of 719.85 g/mol. Its IUPAC name is 1-[[5-[1-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-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 CID71181861
Molecular FormulaC38H41F4N7OS
Molecular Weight719.85 g/mol
Exact Mass719.30
IUPAC Name1-[[5-[1-[2-(dimethylamino)ethyl-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)CCN(C)C
InChIInChI=1S/C38H41F4N7OS/c1-25(47(4)21-20-46(2)3)35-45-44-34(49(35)22-26-8-12-28(13-9-26)29-14-16-30(17-15-29)38(40,41)42)23-48-33-7-5-6-32(33)36(50)43-37(48)51-24-27-10-18-31(39)19-11-27/h8-19,25H,5-7,20-24H2,1-4H3
InChIKeyTVYKSXYNPUZARC-UHFFFAOYSA-N
XLogP7.09
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[[5-[1-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-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 71181861) is 1-[[5-[1-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-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)CCN(C)C.
What is the InChIKey of 1-[[5-[1-[2-(dimethylamino)ethyl-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 TVYKSXYNPUZARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41F4N7OS/c1-25(47(4)21-20-46(2)3)35-45-44-34(49(35)22-26-8-12-28(13-9-26)29-14-16-30(17-15-29)38(40,41)42)23-48-33-7-5-6-32(33)36(50)43-37(48)51-24-27-10-18-31(39)19-11-27/h8-19,25H,5-7,20-24H2,1-4H3.
What are the key properties of 1-[[5-[1-[2-(dimethylamino)ethyl-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-[2-(dimethylamino)ethyl-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 719.85 g/mol, XLogP of 7.09, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[1-[2-(dimethylamino)ethyl-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 71181861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).