N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide

C23H22F2N4O4 — CID 155071931

About N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide

N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide (PubChem CID 155071931) has the molecular formula C23H22F2N4O4 and a molecular weight of 456.45 g/mol. Its IUPAC name is N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide
• PubChem CID: 155071931
• Molecular Formula: C23H22F2N4O4
• Molecular Weight: 456.45 g/mol
• Exact Mass: 456.16
• IUPAC Name: N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide
• SMILES: CC(NC(=O)c1ccccc1)N1CCC(c2nc(-c3ccc4c(c3)OC(F)(F)O4)no2)CC1
• InChI: InChI=1S/C23H22F2N4O4/c1-14(26-21(30)15-5-3-2-4-6-15)29-11-9-16(10-12-29)22-27-20(28-33-22)17-7-8-18-19(13-17)32-23(24,25)31-18/h2-8,13-14,16H,9-12H2,1H3,(H,26,30)
• InChIKey: HLHJLECGVUKTNH-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.45
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide?

The IUPAC name of N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide (CID 155071931) is N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide.

What is the SMILES notation for N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide?

The canonical SMILES for N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide is CC(NC(=O)c1ccccc1)N1CCC(c2nc(-c3ccc4c(c3)OC(F)(F)O4)no2)CC1.

What is the InChIKey of N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide?

The InChIKey is HLHJLECGVUKTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O4/c1-14(26-21(30)15-5-3-2-4-6-15)29-11-9-16(10-12-29)22-27-20(28-33-22)17-7-8-18-19(13-17)32-23(24,25)31-18/h2-8,13-14,16H,9-12H2,1H3,(H,26,30).

What are the key properties of N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide?

N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide has a molecular weight of 456.45 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethyl]benzamide is sourced from PubChem (CID 155071931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).