ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate

C36H33F4N5O4S — CID 87666389

IUPACethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(C=O)n1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C36H33F4N5O4S/c1-3-49-33(47)21-44(19-24-4-8-27(9-5-24)28-10-12-30(13-11-28)36(38,39)40)32(22-46)45-20-29(16-26-17-41-43(2)18-26)34(48)42-35(45)50-23-25-6-14-31(37)15-7-25/h4-15,17-18,20,22,32H,3,16,19,21,23H2,1-2H3
InChIKeyOODOQLSOPJEJKY-UHFFFAOYSA-N
MW707.75 g/mol
LogP6.45
Rot. Bonds14

About ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate

ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate (PubChem CID 87666389) has the molecular formula C36H33F4N5O4S and a molecular weight of 707.75 g/mol. Its IUPAC name is ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate
PubChem CID87666389
Molecular FormulaC36H33F4N5O4S
Molecular Weight707.75 g/mol
Exact Mass707.22
IUPAC Nameethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate
SMILESCCOC(=O)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(C=O)n1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIInChI=1S/C36H33F4N5O4S/c1-3-49-33(47)21-44(19-24-4-8-27(9-5-24)28-10-12-30(13-11-28)36(38,39)40)32(22-46)45-20-29(16-26-17-41-43(2)18-26)34(48)42-35(45)50-23-25-6-14-31(37)15-7-25/h4-15,17-18,20,22,32H,3,16,19,21,23H2,1-2H3
InChIKeyOODOQLSOPJEJKY-UHFFFAOYSA-N
XLogP6.45
TPSA99.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.75
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate (CID 87666389) is ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate is CCOC(=O)CN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(C=O)n1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate?
The InChIKey is OODOQLSOPJEJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F4N5O4S/c1-3-49-33(47)21-44(19-24-4-8-27(9-5-24)28-10-12-30(13-11-28)36(38,39)40)32(22-46)45-20-29(16-26-17-41-43(2)18-26)34(48)42-35(45)50-23-25-6-14-31(37)15-7-25/h4-15,17-18,20,22,32H,3,16,19,21,23H2,1-2H3.
What are the key properties of ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate?
ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate has a molecular weight of 707.75 g/mol, XLogP of 6.45, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-2-oxoethyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 87666389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).