[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate

C20H17F3N2O4 — CID 7838950

IUPAC[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)c3cccc(C(F)(F)F)c3)c2C)no1
InChIInChI=1S/C20H17F3N2O4/c1-11-7-16(13(3)25(11)18-8-12(2)29-24-18)17(26)10-28-19(27)14-5-4-6-15(9-14)20(21,22)23/h4-9H,10H2,1-3H3
InChIKeyWAAHCZCLPRDLJC-UHFFFAOYSA-N
MW406.36 g/mol
LogP4.45
Rot. Bonds5

About [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 7838950) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID7838950
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCc1cc(-n2c(C)cc(C(=O)COC(=O)c3cccc(C(F)(F)F)c3)c2C)no1
InChIInChI=1S/C20H17F3N2O4/c1-11-7-16(13(3)25(11)18-8-12(2)29-24-18)17(26)10-28-19(27)14-5-4-6-15(9-14)20(21,22)23/h4-9H,10H2,1-3H3
InChIKeyWAAHCZCLPRDLJC-UHFFFAOYSA-N
XLogP4.45
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-methylbenzoate
CID 2563222
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 2518984
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2544771
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2515751
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641118
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566511
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630370
cis-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020741
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2,4-dimethylquinoline-3-carboxylate
CID 8825327
[2-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-oxoethyl] 4-sulfamoylbenzoate
CID 42983762
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-phenylacetyl)amino]acetate
CID 7826685
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592559

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 7838950) is [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate is Cc1cc(-n2c(C)cc(C(=O)COC(=O)c3cccc(C(F)(F)F)c3)c2C)no1.
What is the InChIKey of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is WAAHCZCLPRDLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c1-11-7-16(13(3)25(11)18-8-12(2)29-24-18)17(26)10-28-19(27)14-5-4-6-15(9-14)20(21,22)23/h4-9H,10H2,1-3H3.
What are the key properties of [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 406.36 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 7838950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).