4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline

C27H24F6N2O — CID 124914256

About 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline

4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline (PubChem CID 124914256) has the molecular formula C27H24F6N2O and a molecular weight of 506.49 g/mol. Its IUPAC name is 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline.

Molecular Properties

• Compound Name: 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline
• PubChem CID: 124914256
• Molecular Formula: C27H24F6N2O
• Molecular Weight: 506.49 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline
• SMILES: C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccnc2ccccc12
• InChI: InChI=1S/C27H24F6N2O/c1-2-16-15-35-12-10-17(16)13-23(35)25(20-9-11-34-22-6-4-3-5-19(20)22)36-24-8-7-18(26(28,29)30)14-21(24)27(31,32)33/h2-9,11,14,16-17,23,25H,1,10,12-13,15H2/t16-,17+,23+,25-/m1/s1
• InChIKey: KRIUSPRNDMKGFR-FPSPRXFKSA-N
• XLogP: 7.29
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.49
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline?

The IUPAC name of 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline (CID 124914256) is 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline.

What is the SMILES notation for 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline?

The canonical SMILES for 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline is C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1ccc(C(F)(F)F)cc1C(F)(F)F)c1ccnc2ccccc12.

What is the InChIKey of 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline?

The InChIKey is KRIUSPRNDMKGFR-FPSPRXFKSA-N. The full InChI is InChI=1S/C27H24F6N2O/c1-2-16-15-35-12-10-17(16)13-23(35)25(20-9-11-34-22-6-4-3-5-19(20)22)36-24-8-7-18(26(28,29)30)14-21(24)27(31,32)33/h2-9,11,14,16-17,23,25H,1,10,12-13,15H2/t16-,17+,23+,25-/m1/s1.

What are the key properties of 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline?

4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline has a molecular weight of 506.49 g/mol, XLogP of 7.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[2,4-bis(trifluoromethyl)phenoxy]-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]quinoline is sourced from PubChem (CID 124914256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).