N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide

C29H29FN6O3 — CID 46099926

About N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide

N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide (PubChem CID 46099926) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide
• PubChem CID: 46099926
• Molecular Formula: C29H29FN6O3
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.23
• IUPAC Name: N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide
• SMILES: CC(=O)NC(Cc1ccccc1F)C(=O)N1CCN(Cc2cccc(-c3noc(-c4cccnc4)n3)c2)CC1
• InChI: InChI=1S/C29H29FN6O3/c1-20(37)32-26(17-22-7-2-3-10-25(22)30)29(38)36-14-12-35(13-15-36)19-21-6-4-8-23(16-21)27-33-28(39-34-27)24-9-5-11-31-18-24/h2-11,16,18,26H,12-15,17,19H2,1H3,(H,32,37)
• InChIKey: DLDUICBJMWKQOF-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide?

The IUPAC name of N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide (CID 46099926) is N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide.

What is the SMILES notation for N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide?

The canonical SMILES for N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide is CC(=O)NC(Cc1ccccc1F)C(=O)N1CCN(Cc2cccc(-c3noc(-c4cccnc4)n3)c2)CC1.

What is the InChIKey of N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide?

The InChIKey is DLDUICBJMWKQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-20(37)32-26(17-22-7-2-3-10-25(22)30)29(38)36-14-12-35(13-15-36)19-21-6-4-8-23(16-21)27-33-28(39-34-27)24-9-5-11-31-18-24/h2-11,16,18,26H,12-15,17,19H2,1H3,(H,32,37).

What are the key properties of N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide?

N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide has a molecular weight of 528.59 g/mol, XLogP of 3.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-fluorophenyl)-1-oxo-1-[4-[[3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)phenyl]methyl]piperazin-1-yl]propan-2-yl]acetamide is sourced from PubChem (CID 46099926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).