2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone

C24H24N6O3 — CID 99757499

IUPAC2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CC[C@@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)cc1
InChIInChI=1S/C24H24N6O3/c1-2-32-20-10-8-17(9-11-20)14-22(31)29-13-12-19(15-29)30-16-21(26-28-30)24-25-23(27-33-24)18-6-4-3-5-7-18/h3-11,16,19H,2,12-15H2,1H3/t19-/m1/s1
InChIKeyFZCGEKJIXDAEGJ-LJQANCHMSA-N
MW444.50 g/mol
LogP3.41
Rot. Bonds7

About 2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone

2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone (PubChem CID 99757499) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
PubChem CID99757499
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
SMILESCCOc1ccc(CC(=O)N2CC[C@@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)cc1
InChIInChI=1S/C24H24N6O3/c1-2-32-20-10-8-17(9-11-20)14-22(31)29-13-12-19(15-29)30-16-21(26-28-30)24-25-23(27-33-24)18-6-4-3-5-7-18/h3-11,16,19H,2,12-15H2,1H3/t19-/m1/s1
InChIKeyFZCGEKJIXDAEGJ-LJQANCHMSA-N
XLogP3.41
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 99757560
2-(3-chlorophenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone
CID 99757607
(3-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 91892206
(3,5-dimethylphenyl)-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757602
1-[4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 91891759
(4-methoxyphenyl)-[3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91908548
furan-3-yl-[(3S)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757540
1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]-2-(4-propan-2-ylsulfanylphenyl)ethanone
CID 121149931
(3-methylthiophen-2-yl)-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]methanone
CID 99757537
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480
[(3R)-3-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]-phenylmethanone
CID 99757505
(4-methoxy-2-methylphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892032

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone (CID 99757499) is 2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone is CCOc1ccc(CC(=O)N2CC[C@@H](n3cc(-c4nc(-c5ccccc5)no4)nn3)C2)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is FZCGEKJIXDAEGJ-LJQANCHMSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-2-32-20-10-8-17(9-11-20)14-22(31)29-13-12-19(15-29)30-16-21(26-28-30)24-25-23(27-33-24)18-6-4-3-5-7-18/h3-11,16,19H,2,12-15H2,1H3/t19-/m1/s1.
What are the key properties of 2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone?
2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 444.50 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-[(3R)-3-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 99757499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).