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

C21H18F3N3O5S — CID 46690067

IUPAC[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H18F3N3O5S/c22-21(23,24)16-7-3-5-14(11-16)19-25-18(32-26-19)13-31-20(28)15-6-4-8-17(12-15)33(29,30)27-9-1-2-10-27/h3-8,11-12H,1-2,9-10,13H2
InChIKeyJBXQAVYLWUREKV-UHFFFAOYSA-N
MW481.45 g/mol
LogP3.90
Rot. Bonds6

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

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 46690067) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID46690067
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Name[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESO=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C21H18F3N3O5S/c22-21(23,24)16-7-3-5-14(11-16)19-25-18(32-26-19)13-31-20(28)15-6-4-8-17(12-15)33(29,30)27-9-1-2-10-27/h3-8,11-12H,1-2,9-10,13H2
InChIKeyJBXQAVYLWUREKV-UHFFFAOYSA-N
XLogP3.90
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 55483683
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16595707
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-morpholin-4-ylsulfonylbenzoate
CID 16521576
5-pyrrolidin-1-ylsulfonyl-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridin-2-one
CID 30175663
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 18138138
5-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 55487592
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 4-(tert-butylsulfamoyl)benzoate
CID 29419408
(3-phenyl-1,2-oxazol-5-yl)methyl 3-piperidin-1-ylsulfonylbenzoate
CID 55476044
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 30927370
1,3-benzoxazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 9398340
5-[[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 134036376

Frequently Asked Questions

What is the IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 46690067) is [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate is O=C(OCc1nc(-c2cccc(C(F)(F)F)c2)no1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is JBXQAVYLWUREKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c22-21(23,24)16-7-3-5-14(11-16)19-25-18(32-26-19)13-31-20(28)15-6-4-8-17(12-15)33(29,30)27-9-1-2-10-27/h3-8,11-12H,1-2,9-10,13H2.
What are the key properties of [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate?
[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 481.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 46690067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).