4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

C20H18F3N3O5 — CID 32865379

IUPAC4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(C)c1C(=O)OC
InChIInChI=1S/C20H18F3N3O5/c1-4-13-15(18(27)29-3)10(2)16(24-13)19(28)30-9-14-25-17(26-31-14)11-5-7-12(8-6-11)20(21,22)23/h5-8,24H,4,9H2,1-3H3
InChIKeyKONHJYBNTBYVFO-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.10
Rot. Bonds6

About 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate

4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 32865379) has the molecular formula C20H18F3N3O5 and a molecular weight of 437.37 g/mol. Its IUPAC name is 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID32865379
Molecular FormulaC20H18F3N3O5
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCc1[nH]c(C(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(C)c1C(=O)OC
InChIInChI=1S/C20H18F3N3O5/c1-4-13-15(18(27)29-3)10(2)16(24-13)19(28)30-9-14-25-17(26-31-14)11-5-7-12(8-6-11)20(21,22)23/h5-8,24H,4,9H2,1-3H3
InChIKeyKONHJYBNTBYVFO-UHFFFAOYSA-N
XLogP4.10
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate (CID 32865379) is 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is CCc1[nH]c(C(=O)OCc2nc(-c3ccc(C(F)(F)F)cc3)no2)c(C)c1C(=O)OC.
What is the InChIKey of 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is KONHJYBNTBYVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O5/c1-4-13-15(18(27)29-3)10(2)16(24-13)19(28)30-9-14-25-17(26-31-14)11-5-7-12(8-6-11)20(21,22)23/h5-8,24H,4,9H2,1-3H3.
What are the key properties of 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate?
4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 437.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 2-O-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl] 5-ethyl-3-methyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 32865379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).