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

C29H39FN3O3P — CID 154683875

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

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 154683875) has the molecular formula C29H39FN3O3P and a molecular weight of 527.62 g/mol. Its IUPAC name is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-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-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 154683875
• Molecular Formula: C29H39FN3O3P
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.27
• IUPAC Name: N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
• SMILES: CC(C)(C)c1noc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(P(C)(C)=O)c4)(CC2)CC3)n1
• InChI: InChI=1S/C29H39FN3O3P/c1-25(2,3)22-31-23(36-32-22)27-12-9-26(10-13-27,11-14-27)19-33(24(34)28-16-29(30,17-28)18-28)20-7-6-8-21(15-20)37(4,5)35/h6-8,15H,9-14,16-19H2,1-5H3
• InChIKey: MIROSIURTZIDCA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 76.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	6.13
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-(3-tert-butyl-1,2,4-oxadiazol-5-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-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide (CID 154683875) is N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-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-(3-tert-butyl-1,2,4-oxadiazol-5-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-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is CC(C)(C)c1noc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(P(C)(C)=O)c4)(CC2)CC3)n1.

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

The InChIKey is MIROSIURTZIDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN3O3P/c1-25(2,3)22-31-23(36-32-22)27-12-9-26(10-13-27,11-14-27)19-33(24(34)28-16-29(30,17-28)18-28)20-7-6-8-21(15-20)37(4,5)35/h6-8,15H,9-14,16-19H2,1-5H3.

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

N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 527.62 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-(3-dimethylphosphorylphenyl)-3-fluorobicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 154683875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).