phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone

C20H16F3N3O2S — CID 146461624

IUPACphenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC[C@H](Sc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C20H16F3N3O2S/c21-20(22,23)19-24-17(25-28-19)13-6-8-15(9-7-13)29-16-10-11-26(12-16)18(27)14-4-2-1-3-5-14/h1-9,16H,10-12H2/t16-/m0/s1
InChIKeyBICPAVKPASAITL-INIZCTEOSA-N
MW419.43 g/mol
LogP4.76
Rot. Bonds4

About phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone

phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone (PubChem CID 146461624) has the molecular formula C20H16F3N3O2S and a molecular weight of 419.43 g/mol. Its IUPAC name is phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
PubChem CID146461624
Molecular FormulaC20H16F3N3O2S
Molecular Weight419.43 g/mol
Exact Mass419.09
IUPAC Namephenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CC[C@H](Sc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1
InChIInChI=1S/C20H16F3N3O2S/c21-20(22,23)19-24-17(25-28-19)13-6-8-15(9-7-13)29-16-10-11-26(12-16)18(27)14-4-2-1-3-5-14/h1-9,16H,10-12H2/t16-/m0/s1
InChIKeyBICPAVKPASAITL-INIZCTEOSA-N
XLogP4.76
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-4-yl-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
CID 146461516
pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777416
5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid
CID 122118265
2-phenyl-1-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylpyrrolidin-1-yl]ethanone
CID 146461707
(3-benzylpiperidin-1-yl)-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 53327767
(2-fluorophenyl)-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]methanone
CID 146461668
pyrimidin-5-yl-[3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidin-1-yl]methanone
CID 146461674
4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidine-1-carboxylic acid
CID 146461655
tert-butyl (3R)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
CID 151701098
2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 140767376
1-[4-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy]piperidin-1-yl]ethanone
CID 156780426

Frequently Asked Questions

What is the IUPAC name of phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone?
The IUPAC name of phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone (CID 146461624) is phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone.
What is the SMILES notation for phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone?
The canonical SMILES for phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone is O=C(c1ccccc1)N1CC[C@H](Sc2ccc(-c3noc(C(F)(F)F)n3)cc2)C1.
What is the InChIKey of phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone?
The InChIKey is BICPAVKPASAITL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16F3N3O2S/c21-20(22,23)19-24-17(25-28-19)13-6-8-15(9-7-13)29-16-10-11-26(12-16)18(27)14-4-2-1-3-5-14/h1-9,16H,10-12H2/t16-/m0/s1.
What are the key properties of phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone?
phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone has a molecular weight of 419.43 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 146461624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).