benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone

C24H24F2N4O5 — CID 153382500

IUPACbenzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCC(c2nc(-c3ccc4c(c3)OC(F)(F)O4)no2)CC1.O=Cc1ccccc1
InChIInChI=1S/C17H18F2N4O4.C7H6O/c1-20-9-14(24)23-6-4-10(5-7-23)16-21-15(22-27-16)11-2-3-12-13(8-11)26-17(18,19)25-12;8-6-7-4-2-1-3-5-7/h2-3,8,10,20H,4-7,9H2,1H3;1-6H
InChIKeyXQRHESVOIIHXGI-UHFFFAOYSA-N
MW486.48 g/mol
LogP3.48
Rot. Bonds5

About benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone

benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 153382500) has the molecular formula C24H24F2N4O5 and a molecular weight of 486.48 g/mol. Its IUPAC name is benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Namebenzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
PubChem CID153382500
Molecular FormulaC24H24F2N4O5
Molecular Weight486.48 g/mol
Exact Mass486.17
IUPAC Namebenzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCC(c2nc(-c3ccc4c(c3)OC(F)(F)O4)no2)CC1.O=Cc1ccccc1
InChIInChI=1S/C17H18F2N4O4.C7H6O/c1-20-9-14(24)23-6-4-10(5-7-23)16-21-15(22-27-16)11-2-3-12-13(8-11)26-17(18,19)25-12;8-6-7-4-2-1-3-5-7/h2-3,8,10,20H,4-7,9H2,1H3;1-6H
InChIKeyXQRHESVOIIHXGI-UHFFFAOYSA-N
XLogP3.48
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.48
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone (CID 153382500) is benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCC(c2nc(-c3ccc4c(c3)OC(F)(F)O4)no2)CC1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is XQRHESVOIIHXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O4.C7H6O/c1-20-9-14(24)23-6-4-10(5-7-23)16-21-15(22-27-16)11-2-3-12-13(8-11)26-17(18,19)25-12;8-6-7-4-2-1-3-5-7/h2-3,8,10,20H,4-7,9H2,1H3;1-6H.
What are the key properties of benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 486.48 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 153382500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).