3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one

C23H24ClN3O3 — CID 95782667

IUPAC3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@H]1C[C@H](O)c1ccccc1
InChIInChI=1S/C23H24ClN3O3/c24-18-10-8-17(9-11-18)23-25-21(30-26-23)12-13-22(29)27-14-4-7-19(27)15-20(28)16-5-2-1-3-6-16/h1-3,5-6,8-11,19-20,28H,4,7,12-15H2/t19-,20-/m0/s1
InChIKeyZILKETFBKDCRKL-PMACEKPBSA-N
MW425.92 g/mol
LogP4.44
Rot. Bonds7

About 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one

3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 95782667) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
PubChem CID95782667
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@H]1C[C@H](O)c1ccccc1
InChIInChI=1S/C23H24ClN3O3/c24-18-10-8-17(9-11-18)23-25-21(30-26-23)12-13-22(29)27-14-4-7-19(27)15-20(28)16-5-2-1-3-6-16/h1-3,5-6,8-11,19-20,28H,4,7,12-15H2/t19-,20-/m0/s1
InChIKeyZILKETFBKDCRKL-PMACEKPBSA-N
XLogP4.44
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[(2S)-2-methylpyrrolidin-1-yl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 95782745
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CID 51942486
1-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
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3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylpiperidin-1-yl)propan-1-one
CID 3593646
1-(azepan-1-yl)-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
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3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(2R)-2-[(1S)-1-phenylpropyl]pyrrolidin-1-yl]propan-1-one
CID 95592205
1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 78084856
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CID 119377763

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one (CID 95782667) is 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one is O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCC[C@H]1C[C@H](O)c1ccccc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ZILKETFBKDCRKL-PMACEKPBSA-N. The full InChI is InChI=1S/C23H24ClN3O3/c24-18-10-8-17(9-11-18)23-25-21(30-26-23)12-13-22(29)27-14-4-7-19(27)15-20(28)16-5-2-1-3-6-16/h1-3,5-6,8-11,19-20,28H,4,7,12-15H2/t19-,20-/m0/s1.
What are the key properties of 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one?
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 425.92 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2S)-2-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95782667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).