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

C22H20F3N3O5S — CID 55483683

IUPAC1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C22H20F3N3O5S/c1-14(20-26-19(27-33-20)15-6-4-8-17(12-15)22(23,24)25)32-21(29)16-7-5-9-18(13-16)34(30,31)28-10-2-3-11-28/h4-9,12-14H,2-3,10-11H2,1H3
InChIKeyLZHLHYSSVBULMH-UHFFFAOYSA-N
MW495.48 g/mol
LogP4.46
Rot. Bonds6

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

1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate (PubChem CID 55483683) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
PubChem CID55483683
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC Name1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate
SMILESCC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc(-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C22H20F3N3O5S/c1-14(20-26-19(27-33-20)15-6-4-8-17(12-15)22(23,24)25)32-21(29)16-7-5-9-18(13-16)34(30,31)28-10-2-3-11-28/h4-9,12-14H,2-3,10-11H2,1H3
InChIKeyLZHLHYSSVBULMH-UHFFFAOYSA-N
XLogP4.46
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 46690067
[(1S)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 41079120
1-phenylethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 16521705
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-chloro-5-nitrobenzoate
CID 55483329
(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287
[(1R)-1-phenylethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981410
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55483758
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 2-(4-fluorophenyl)acetate
CID 55547398
N-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635714
[(1R)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl] pyrrolidine-1-carbodithioate
CID 41014423
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-piperidin-1-ylsulfonylbenzoate
CID 16521903
[(1S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 9477230

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The IUPAC name of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate (CID 55483683) is 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate.
What is the SMILES notation for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The canonical SMILES for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate is CC(OC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1)c1nc(-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
The InChIKey is LZHLHYSSVBULMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c1-14(20-26-19(27-33-20)15-6-4-8-17(12-15)22(23,24)25)32-21(29)16-7-5-9-18(13-16)34(30,31)28-10-2-3-11-28/h4-9,12-14H,2-3,10-11H2,1H3.
What are the key properties of 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate?
1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate has a molecular weight of 495.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl 3-pyrrolidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 55483683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).