N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide

C33H42FN3O3 — CID 171058402

About N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide

N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide (PubChem CID 171058402) has the molecular formula C33H42FN3O3 and a molecular weight of 547.72 g/mol. Its IUPAC name is N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide
• PubChem CID: 171058402
• Molecular Formula: C33H42FN3O3
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.32
• IUPAC Name: N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide
• SMILES: CC(C)(O)C#Cc1cccc(N(CC23CCC(c4nnc(C(C)(C)C)o4)(CC2)CC3)C(=O)CC23CC(F)(C2)C3)c1
• InChI: InChI=1S/C33H42FN3O3/c1-28(2,3)26-35-36-27(40-26)32-14-11-30(12-15-32,13-16-32)22-37(25(38)18-31-19-33(34,20-31)21-31)24-8-6-7-23(17-24)9-10-29(4,5)39/h6-8,17,39H,11-16,18-22H2,1-5H3
• InChIKey: XTJBBHWFYVXTSX-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide?

The IUPAC name of N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide (CID 171058402) is N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide.

What is the SMILES notation for N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide?

The canonical SMILES for N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide is CC(C)(O)C#Cc1cccc(N(CC23CCC(c4nnc(C(C)(C)C)o4)(CC2)CC3)C(=O)CC23CC(F)(C2)C3)c1.

What is the InChIKey of N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide?

The InChIKey is XTJBBHWFYVXTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN3O3/c1-28(2,3)26-35-36-27(40-26)32-14-11-30(12-15-32,13-16-32)22-37(25(38)18-31-19-33(34,20-31)21-31)24-8-6-7-23(17-24)9-10-29(4,5)39/h6-8,17,39H,11-16,18-22H2,1-5H3.

What are the key properties of N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide?

N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide has a molecular weight of 547.72 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(3-hydroxy-3-methylbut-1-ynyl)phenyl]acetamide is sourced from PubChem (CID 171058402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).