bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol

C53H64F4N4O5 — CID 142104163

About bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol

bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol (PubChem CID 142104163) has the molecular formula C53H64F4N4O5 and a molecular weight of 913.11 g/mol. Its IUPAC name is bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol.

Molecular Properties

• Compound Name: bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol
• PubChem CID: 142104163
• Molecular Formula: C53H64F4N4O5
• Molecular Weight: 913.11 g/mol
• Exact Mass: 912.48
• IUPAC Name: bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol
• SMILES: C1CN2CCC1CC2.C1CN2CCC1CC2.C=C(O)N(Cc1cccc(OC(F)(F)F)c1)c1ccccc1.CC.O=C(O)N(Cc1cccc(OCc2ccccc2)c1)c1cccc(F)c1
• InChI: InChI=1S/C21H18FNO3.C16H14F3NO2.2C7H13N.C2H6/c22-18-9-5-10-19(13-18)23(21(24)25)14-17-8-4-11-20(12-17)26-15-16-6-2-1-3-7-16;1-12(21)20(14-7-3-2-4-8-14)11-13-6-5-9-15(10-13)22-16(17,18)19;2*1-4-8-5-2-7(1)3-6-8;1-2/h1-13H,14-15H2,(H,24,25);2-10,21H,1,11H2;2*7H,1-6H2;1-2H3
• InChIKey: RBZXXQZJUNWOGT-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 88.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.11
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol?

The IUPAC name of bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol (CID 142104163) is bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol.

What is the SMILES notation for bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol?

The canonical SMILES for bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol is C1CN2CCC1CC2.C1CN2CCC1CC2.C=C(O)N(Cc1cccc(OC(F)(F)F)c1)c1ccccc1.CC.O=C(O)N(Cc1cccc(OCc2ccccc2)c1)c1cccc(F)c1.

What is the InChIKey of bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol?

The InChIKey is RBZXXQZJUNWOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO3.C16H14F3NO2.2C7H13N.C2H6/c22-18-9-5-10-19(13-18)23(21(24)25)14-17-8-4-11-20(12-17)26-15-16-6-2-1-3-7-16;1-12(21)20(14-7-3-2-4-8-14)11-13-6-5-9-15(10-13)22-16(17,18)19;2*1-4-8-5-2-7(1)3-6-8;1-2/h1-13H,14-15H2,(H,24,25);2-10,21H,1,11H2;2*7H,1-6H2;1-2H3.

What are the key properties of bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol?

bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol has a molecular weight of 913.11 g/mol, XLogP of 12.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-azabicyclo[2.2.2]octane);ethane;(3-fluorophenyl)-[(3-phenylmethoxyphenyl)methyl]carbamic acid;1-[N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]ethenol is sourced from PubChem (CID 142104163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).