4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine

C33H32F3N3O — CID 146165014

About 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine

4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine (PubChem CID 146165014) has the molecular formula C33H32F3N3O and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine.

Molecular Properties

• Compound Name: 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine
• PubChem CID: 146165014
• Molecular Formula: C33H32F3N3O
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.25
• IUPAC Name: 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine
• SMILES: C=CC1CN2CCC1CC2[C@H](OCc1ccccc1)c1ccnc2ccc(Nc3ccc(C(F)(F)F)cc3)cc12
• InChI: InChI=1S/C33H32F3N3O/c1-2-23-20-39-17-15-24(23)18-31(39)32(40-21-22-6-4-3-5-7-22)28-14-16-37-30-13-12-27(19-29(28)30)38-26-10-8-25(9-11-26)33(34,35)36/h2-14,16,19,23-24,31-32,38H,1,15,17-18,20-21H2/t23?,24?,31?,32-/m1/s1
• InChIKey: AJPOIRWUUGLFBM-NQSPBDJXSA-N
• XLogP: 8.15
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine?

The IUPAC name of 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine (CID 146165014) is 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine.

What is the SMILES notation for 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine?

The canonical SMILES for 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine is C=CC1CN2CCC1CC2[C@H](OCc1ccccc1)c1ccnc2ccc(Nc3ccc(C(F)(F)F)cc3)cc12.

What is the InChIKey of 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine?

The InChIKey is AJPOIRWUUGLFBM-NQSPBDJXSA-N. The full InChI is InChI=1S/C33H32F3N3O/c1-2-23-20-39-17-15-24(23)18-31(39)32(40-21-22-6-4-3-5-7-22)28-14-16-37-30-13-12-27(19-29(28)30)38-26-10-8-25(9-11-26)33(34,35)36/h2-14,16,19,23-24,31-32,38H,1,15,17-18,20-21H2/t23?,24?,31?,32-/m1/s1.

What are the key properties of 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine?

4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine has a molecular weight of 543.63 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]-N-[4-(trifluoromethyl)phenyl]quinolin-6-amine is sourced from PubChem (CID 146165014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).