2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

C21H21F2N3O3S — CID 10342828

IUPAC2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(N1CCC[C@H]1c1noc(CCc2ccccc2)n1)C(F)(F)C(O)c1ccsc1
InChIInChI=1S/C21H21F2N3O3S/c22-21(23,18(27)15-10-12-30-13-15)20(28)26-11-4-7-16(26)19-24-17(29-25-19)9-8-14-5-2-1-3-6-14/h1-3,5-6,10,12-13,16,18,27H,4,7-9,11H2/t16-,18?/m0/s1
InChIKeyYWRDKSMYFQZNRH-ATNAJCNCSA-N
MW433.48 g/mol
LogP3.95
Rot. Bonds7

About 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 10342828) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID10342828
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(N1CCC[C@H]1c1noc(CCc2ccccc2)n1)C(F)(F)C(O)c1ccsc1
InChIInChI=1S/C21H21F2N3O3S/c22-21(23,18(27)15-10-12-30-13-15)20(28)26-11-4-7-16(26)19-24-17(29-25-19)9-8-14-5-2-1-3-6-14/h1-3,5-6,10,12-13,16,18,27H,4,7-9,11H2/t16-,18?/m0/s1
InChIKeyYWRDKSMYFQZNRH-ATNAJCNCSA-N
XLogP3.95
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one with MolForge

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Related Compounds

(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]piperidine-1-carboxylic acid
CID 174230025
1-[2-[5-(ethoxymethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 91920652
(2S)-1-[(2S)-2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 97021448
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone
CID 75475073
[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(3-methylimidazo[1,5-a]pyridin-1-yl)methanone
CID 95779824
1-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 90564568
[(3R)-2,3-dihydro-1-benzofuran-3-yl]-[(2R)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779273
2-(2-fluorophenyl)-1-[(2R)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97345541
2-(2-fluorophenyl)-1-[(2S)-2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]ethanone
CID 97345540
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779278
3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)-1-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propan-1-one
CID 51949209
(4S)-4-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95779786

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 10342828) is 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is O=C(N1CCC[C@H]1c1noc(CCc2ccccc2)n1)C(F)(F)C(O)c1ccsc1.
What is the InChIKey of 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is YWRDKSMYFQZNRH-ATNAJCNCSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c22-21(23,18(27)15-10-12-30-13-15)20(28)26-11-4-7-16(26)19-24-17(29-25-19)9-8-14-5-2-1-3-6-14/h1-3,5-6,10,12-13,16,18,27H,4,7-9,11H2/t16-,18?/m0/s1.
What are the key properties of 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 433.48 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-1-[(2S)-2-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 10342828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).