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

C22H20F3N3O5S — CID 156780380

IUPAC2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](S(=O)(=O)c3ccc(-c4noc(C(F)(F)F)n4)cc3)C2)cc1
InChIInChI=1S/C22H20F3N3O5S/c1-32-16-6-2-14(3-7-16)12-19(29)28-11-10-18(13-28)34(30,31)17-8-4-15(5-9-17)20-26-21(33-27-20)22(23,24)25/h2-9,18H,10-13H2,1H3/t18-/m1/s1
InChIKeyGOSWSBYYXOFVRN-GOSISDBHSA-N
MW495.48 g/mol
LogP3.38
Rot. Bonds6

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

2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone (PubChem CID 156780380) has the molecular formula C22H20F3N3O5S and a molecular weight of 495.48 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
PubChem CID156780380
Molecular FormulaC22H20F3N3O5S
Molecular Weight495.48 g/mol
Exact Mass495.11
IUPAC Name2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC(=O)N2CC[C@@H](S(=O)(=O)c3ccc(-c4noc(C(F)(F)F)n4)cc3)C2)cc1
InChIInChI=1S/C22H20F3N3O5S/c1-32-16-6-2-14(3-7-16)12-19(29)28-11-10-18(13-28)34(30,31)17-8-4-15(5-9-17)20-26-21(33-27-20)22(23,24)25/h2-9,18H,10-13H2,1H3/t18-/m1/s1
InChIKeyGOSWSBYYXOFVRN-GOSISDBHSA-N
XLogP3.38
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 ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
CID 146461707
1-[4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 91888761
1-[4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
CID 156780426
4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591882
1-[3-[N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]anilino]azetidin-1-yl]-2-phenylethanone
CID 146461648
2-(4-methoxyphenyl)-1-[2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 166109464
1-[3-(2,2,2-trifluoroethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 166924969
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 90584859
4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidine-1-carboxylic acid
CID 146461655
1-[3-(ethylsulfanylmethoxyimino)azetidin-1-yl]-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
CID 166924962
N-methyl-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 71230676

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone (CID 156780380) is 2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone is COc1ccc(CC(=O)N2CC[C@@H](S(=O)(=O)c3ccc(-c4noc(C(F)(F)F)n4)cc3)C2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone?
The InChIKey is GOSWSBYYXOFVRN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20F3N3O5S/c1-32-16-6-2-14(3-7-16)12-19(29)28-11-10-18(13-28)34(30,31)17-8-4-15(5-9-17)20-26-21(33-27-20)22(23,24)25/h2-9,18H,10-13H2,1H3/t18-/m1/s1.
What are the key properties of 2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone?
2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone has a molecular weight of 495.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-[(3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 156780380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).