3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole

C19H18FN3O3S — CID 129417722

IUPAC3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1F)N1C[C@@H](c2ccccc2)[C@H](c2ncon2)C1
InChIInChI=1S/C19H18FN3O3S/c20-18-9-5-4-8-15(18)12-27(24,25)23-10-16(14-6-2-1-3-7-14)17(11-23)19-21-13-26-22-19/h1-9,13,16-17H,10-12H2/t16-,17+/m0/s1
InChIKeyRRPZSTQBXOGTQI-DLBZAZTESA-N
MW387.44 g/mol
LogP2.92
Rot. Bonds5

About 3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole

3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 129417722) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID129417722
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESO=S(=O)(Cc1ccccc1F)N1C[C@@H](c2ccccc2)[C@H](c2ncon2)C1
InChIInChI=1S/C19H18FN3O3S/c20-18-9-5-4-8-15(18)12-27(24,25)23-10-16(14-6-2-1-3-7-14)17(11-23)19-21-13-26-22-19/h1-9,13,16-17H,10-12H2/t16-,17+/m0/s1
InChIKeyRRPZSTQBXOGTQI-DLBZAZTESA-N
XLogP2.92
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-cyclopropylsulfonyl-4-phenylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 121019752
3-[1-(azepan-1-ylsulfonyl)-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 126853640
3-[1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole
CID 121181617
2-(4-fluorophenyl)sulfanyl-1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]ethanone
CID 129417329
1-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 129417124
(5-methyl-1,2-oxazol-3-yl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124761202
2-[(2-fluorophenyl)methylsulfonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;hydrochloride
CID 86815171
(5-methylthiophen-2-yl)-[(3R,4R)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124727923
(3aR,6aS)-2-[(2-fluorophenyl)methylsulfonyl]-5-(1-thiophen-2-ylpropyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916108
(2,5-dimethylphenyl)-[(3S,4S)-3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 124760633
(1,1-dioxothiolan-3-yl)-[3-(1,2,4-oxadiazol-3-yl)-4-phenylpyrrolidin-1-yl]methanone
CID 121181568
(3S,4R)-1-[(3-methyl-1,2-oxazol-5-yl)methylsulfonyl]-4-phenylpyrrolidin-3-amine
CID 120766867

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole (CID 129417722) is 3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole is O=S(=O)(Cc1ccccc1F)N1C[C@@H](c2ccccc2)[C@H](c2ncon2)C1.
What is the InChIKey of 3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is RRPZSTQBXOGTQI-DLBZAZTESA-N. The full InChI is InChI=1S/C19H18FN3O3S/c20-18-9-5-4-8-15(18)12-27(24,25)23-10-16(14-6-2-1-3-7-14)17(11-23)19-21-13-26-22-19/h1-9,13,16-17H,10-12H2/t16-,17+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole?
3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 387.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(2-fluorophenyl)methylsulfonyl]-4-phenylpyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 129417722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).