[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate

C21H16F3N3O4 — CID 18138138

IUPAC[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H16F3N3O4/c22-21(23,24)15-4-1-3-14(11-15)19-25-17(31-26-19)12-30-20(29)13-6-8-16(9-7-13)27-10-2-5-18(27)28/h1,3-4,6-9,11H,2,5,10,12H2
InChIKeyAKRLRLLOTOIXNJ-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.24
Rot. Bonds5

About [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 18138138) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID18138138
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
SMILESO=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H16F3N3O4/c22-21(23,24)15-4-1-3-14(11-15)19-25-17(31-26-19)12-30-20(29)13-6-8-16(9-7-13)27-10-2-5-18(27)28/h1,3-4,6-9,11H,2,5,10,12H2
InChIKeyAKRLRLLOTOIXNJ-UHFFFAOYSA-N
XLogP4.24
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728498
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46690067
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate
CID 29419408
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-chlorothiophene-2-carboxylate
CID 46508077
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 1-methylindazole-3-carboxylate
CID 46856565
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2,4-dimethoxybenzoate
CID 46856576
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methyl-2-pyrimidin-2-yl-1,3-thiazole-5-carboxylate
CID 55995494
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-methyl-4-(1,2,4-triazol-1-yl)benzoate
CID 155949066
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 5-nitrothiophene-2-carboxylate
CID 55498856
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-methylsulfanyl-3-nitrobenzoate
CID 18271851
[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-carbamoylbenzoate
CID 32864538
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 55486110

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate (CID 18138138) is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate is O=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1ccc(N2CCCC2=O)cc1.
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is AKRLRLLOTOIXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c22-21(23,24)15-4-1-3-14(11-15)19-25-17(31-26-19)12-30-20(29)13-6-8-16(9-7-13)27-10-2-5-18(27)28/h1,3-4,6-9,11H,2,5,10,12H2.
What are the key properties of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate?
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 431.37 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 18138138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).