N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

C33H36F3N3O3 — CID 159353051

About N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide

N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 159353051) has the molecular formula C33H36F3N3O3 and a molecular weight of 579.66 g/mol. Its IUPAC name is N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 159353051
• Molecular Formula: C33H36F3N3O3
• Molecular Weight: 579.66 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
• SMILES: CCOc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(F)F)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cc1
• InChI: InChI=1S/C33H36F3N3O3/c1-3-41-25-9-7-22(8-10-25)23-5-4-6-24(17-23)39(28(40)32-18-33(36,19-32)20-32)21-30-11-14-31(15-12-30,16-13-30)26-37-27(42-38-26)29(2,34)35/h4-10,17H,3,11-16,18-21H2,1-2H3
• InChIKey: LHOLXHDCIXRTPY-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 68.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.66
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (CID 159353051) is N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is CCOc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(F)F)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cc1.

What is the InChIKey of N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is LHOLXHDCIXRTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O3/c1-3-41-25-9-7-22(8-10-25)23-5-4-6-24(17-23)39(28(40)32-18-33(36,19-32)20-32)21-30-11-14-31(15-12-30,16-13-30)26-37-27(42-38-26)29(2,34)35/h4-10,17H,3,11-16,18-21H2,1-2H3.

What are the key properties of N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 579.66 g/mol, XLogP of 7.76, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 159353051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).