ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate

C20H18ClF3N4O4 — CID 129198179

IUPACethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)n1
InChIInChI=1S/C20H18ClF3N4O4/c1-2-31-19(30)18-26-16(32-27-18)11-28-15(4-3-9-20(22,23)24)25-14(10-17(28)29)12-5-7-13(21)8-6-12/h5-8,10H,2-4,9,11H2,1H3
InChIKeyMWOJNZQKAPITRY-UHFFFAOYSA-N
MW470.84 g/mol
LogP4.06
Rot. Bonds8

About ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate

ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate (PubChem CID 129198179) has the molecular formula C20H18ClF3N4O4 and a molecular weight of 470.84 g/mol. Its IUPAC name is ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate
PubChem CID129198179
Molecular FormulaC20H18ClF3N4O4
Molecular Weight470.84 g/mol
Exact Mass470.10
IUPAC Nameethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1noc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)n1
InChIInChI=1S/C20H18ClF3N4O4/c1-2-31-19(30)18-26-16(32-27-18)11-28-15(4-3-9-20(22,23)24)25-14(10-17(28)29)12-5-7-13(21)8-6-12/h5-8,10H,2-4,9,11H2,1H3
InChIKeyMWOJNZQKAPITRY-UHFFFAOYSA-N
XLogP4.06
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.84
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate (CID 129198179) is ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate is CCOC(=O)c1noc(Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)n1.
What is the InChIKey of ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate?
The InChIKey is MWOJNZQKAPITRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O4/c1-2-31-19(30)18-26-16(32-27-18)11-28-15(4-3-9-20(22,23)24)25-14(10-17(28)29)12-5-7-13(21)8-6-12/h5-8,10H,2-4,9,11H2,1H3.
What are the key properties of ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate?
ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate has a molecular weight of 470.84 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-(4-chlorophenyl)-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 129198179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).