3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

C19H16F3N3O4S — CID 146461752

IUPAC3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccccc1)N1CC[C@H](Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)18-23-17(24-29-18)13-6-8-14(9-7-13)28-15-10-11-25(12-15)30(26,27)16-4-2-1-3-5-16/h1-9,15H,10-12H2/t15-/m0/s1
InChIKeyXOQIFNJWSGMSNT-HNNXBMFYSA-N
MW439.42 g/mol
LogP3.60
Rot. Bonds5

About 3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole

3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 146461752) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is 3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID146461752
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC Name3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccccc1)N1CC[C@H](Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)18-23-17(24-29-18)13-6-8-14(9-7-13)28-15-10-11-25(12-15)30(26,27)16-4-2-1-3-5-16/h1-9,15H,10-12H2/t15-/m0/s1
InChIKeyXOQIFNJWSGMSNT-HNNXBMFYSA-N
XLogP3.60
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[1-(benzenesulfonyl)azetidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461714
3-[4-[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461433
3-[4-[1-(2,4-dichlorophenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461620
5-(trifluoromethyl)-3-[6-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-1,2,4-oxadiazole
CID 146461708
3-[6-[(3S)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461397
4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidine-1-carboxylic acid
CID 146461655
3-[4-[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 156903080
3-[6-[(3R)-1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 156903079
(2-fluorophenyl)-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]methanone
CID 146461668
1-[4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
CID 156780426
3-[6-(1-methylsulfonylpyrrolidin-3-yl)oxy-3-pyridinyl]-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 146461457
tert-butyl (3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
CID 151701098

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 146461752) is 3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is O=S(=O)(c1ccccc1)N1CC[C@H](Oc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of 3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is XOQIFNJWSGMSNT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c20-19(21,22)18-23-17(24-29-18)13-6-8-14(9-7-13)28-15-10-11-25(12-15)30(26,27)16-4-2-1-3-5-16/h1-9,15H,10-12H2/t15-/m0/s1.
What are the key properties of 3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 439.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S)-1-(benzenesulfonyl)pyrrolidin-3-yl]oxyphenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 146461752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).