2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone

C21H18F3N3O4S — CID 146461707

IUPAC2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC(S(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)20-25-19(26-31-20)15-6-8-16(9-7-15)32(29,30)17-10-11-27(13-17)18(28)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyBMOMWSMPKUIXQZ-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.37
Rot. Bonds5

About 2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone

2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone (PubChem CID 146461707) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
PubChem CID146461707
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
SMILESO=C(Cc1ccccc1)N1CCC(S(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)20-25-19(26-31-20)15-6-8-16(9-7-15)32(29,30)17-10-11-27(13-17)18(28)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyBMOMWSMPKUIXQZ-UHFFFAOYSA-N
XLogP3.37
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
CID 146461523
2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
CID 156780380
1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone
CID 146461648
N-cyclopropyl-2-phenyl-N-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]acetamide
CID 155768569
(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 53327767
phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
CID 146461624
2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetic acid
CID 71230879
N-phenyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71550949
2-benzylsulfonyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 155193335
1-[3-(2,2,2-trifluoroethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 166924969
2-phenyl-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 166109417
N-(1-benzylpiperidin-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 164881543

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone (CID 146461707) is 2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone is O=C(Cc1ccccc1)N1CCC(S(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone?
The InChIKey is BMOMWSMPKUIXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c22-21(23,24)20-25-19(26-31-20)15-6-8-16(9-7-15)32(29,30)17-10-11-27(13-17)18(28)12-14-4-2-1-3-5-14/h1-9,17H,10-13H2.
What are the key properties of 2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone?
2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone has a molecular weight of 465.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 146461707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).