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

C36H34F4N6O3S — CID 71613716

IUPACethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H34F4N6O3S/c1-3-49-35(48)44(2)20-31-42-43-32(46(31)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)36(38,39)40)21-45-30-6-4-5-29(30)33(47)41-34(45)50-22-24-9-17-28(37)18-10-24/h7-18H,3-6,19-22H2,1-2H3
InChIKeyYKMMOBPDBHGSGV-UHFFFAOYSA-N
MW706.77 g/mol
LogP7.13
Rot. Bonds11

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

ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate (PubChem CID 71613716) has the molecular formula C36H34F4N6O3S and a molecular weight of 706.77 g/mol. Its IUPAC name is ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate
PubChem CID71613716
Molecular FormulaC36H34F4N6O3S
Molecular Weight706.77 g/mol
Exact Mass706.23
IUPAC Nameethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C36H34F4N6O3S/c1-3-49-35(48)44(2)20-31-42-43-32(46(31)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)36(38,39)40)21-45-30-6-4-5-29(30)33(47)41-34(45)50-22-24-9-17-28(37)18-10-24/h7-18H,3-6,19-22H2,1-2H3
InChIKeyYKMMOBPDBHGSGV-UHFFFAOYSA-N
XLogP7.13
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-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 71181764
1-[[5-(aminomethyl)-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 71181707
1-[[5-[[(1-ethylpyrrolidin-2-yl)-methylamino]methyl]-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 90218666
methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]-methylamino]-2-methylpropanoate
CID 90218593
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
methyl 2-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]amino]-2-methylpropanoate
CID 90218918
1-[[5-[[2-(diethylamino)ethyl-methylamino]methyl]-4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 90227553
1-[[5-[1-[diethylaminomethyl(methyl)amino]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;2,3-dihydroxybutanedioic acid
CID 90219038
2-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 71181754
1-[[5-(chloromethyl)-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;(4-fluorophenyl)methanethiol;2-[(4-fluorophenyl)methylsulfanyl]-1-[[5-[(4-fluorophenyl)methylsulfanylmethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one;methane;thionyl dichloride
CID 160950685
N-(2-aminoethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 118012069
N-[[4-[[4-[4-(fluoromethyl)phenyl]phenyl]methyl]-5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
CID 90227835

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate (CID 71613716) is ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate is CCOC(=O)N(C)Cc1nnc(Cn2c(SCc3ccc(F)cc3)nc(=O)c3c2CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is YKMMOBPDBHGSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34F4N6O3S/c1-3-49-35(48)44(2)20-31-42-43-32(46(31)19-23-7-11-25(12-8-23)26-13-15-27(16-14-26)36(38,39)40)21-45-30-6-4-5-29(30)33(47)41-34(45)50-22-24-9-17-28(37)18-10-24/h7-18H,3-6,19-22H2,1-2H3.
What are the key properties of ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate?
ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 706.77 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[5-[[2-[(4-fluorophenyl)methylsulfanyl]-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]methyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 71613716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).