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

C27H33F3N3O3P — CID 154683935

About N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-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-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 154683935) has the molecular formula C27H33F3N3O3P and a molecular weight of 535.55 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-dimethylphosphorylphenyl)-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-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 154683935
• Molecular Formula: C27H33F3N3O3P
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.22
• IUPAC Name: N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
• SMILES: CC(F)(F)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(P(C)(C)=O)c4)(CC2)CC3)no1
• InChI: InChI=1S/C27H33F3N3O3P/c1-23(28,29)21-31-20(32-36-21)25-10-7-24(8-11-25,9-12-25)17-33(22(34)26-14-27(30,15-26)16-26)18-5-4-6-19(13-18)37(2,3)35/h4-6,13H,7-12,14-17H2,1-3H3
• InChIKey: NRKRESBWFVSDBD-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 76.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

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-dimethylphosphorylphenyl)-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-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (CID 154683935) is N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-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-dimethylphosphorylphenyl)-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-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is CC(F)(F)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(P(C)(C)=O)c4)(CC2)CC3)no1.

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-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is NRKRESBWFVSDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N3O3P/c1-23(28,29)21-31-20(32-36-21)25-10-7-24(8-11-25,9-12-25)17-33(22(34)26-14-27(30,15-26)16-26)18-5-4-6-19(13-18)37(2,3)35/h4-6,13H,7-12,14-17H2,1-3H3.

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-dimethylphosphorylphenyl)-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-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 5.95, 7 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-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 154683935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).