(S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

C27H30F3N2O+ — CID 101189315

About (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

(S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 101189315) has the molecular formula C27H30F3N2O+ and a molecular weight of 455.54 g/mol. Its IUPAC name is (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 101189315
• Molecular Formula: C27H30F3N2O+
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.23
• IUPAC Name: (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: CC[C@H]1C[N@@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C27H30F3N2O/c1-2-19-17-32(16-18-7-9-21(10-8-18)27(28,29)30)14-12-20(19)15-25(32)26(33)23-11-13-31-24-6-4-3-5-22(23)24/h3-11,13,19-20,25-26,33H,2,12,14-17H2,1H3/q+1/t19-,20-,25+,26-,32-/m0/s1
• InChIKey: IGBKDTKKTGUZJY-GKTULGETSA-N
• XLogP: 6.12
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 101189315) is (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

What is the SMILES notation for (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The canonical SMILES for (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is CC[C@H]1C[N@@+]2(Cc3ccc(C(F)(F)F)cc3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12.

What is the InChIKey of (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The InChIKey is IGBKDTKKTGUZJY-GKTULGETSA-N. The full InChI is InChI=1S/C27H30F3N2O/c1-2-19-17-32(16-18-7-9-21(10-8-18)27(28,29)30)14-12-20(19)15-25(32)26(33)23-11-13-31-24-6-4-3-5-22(23)24/h3-11,13,19-20,25-26,33H,2,12,14-17H2,1H3/q+1/t19-,20-,25+,26-,32-/m0/s1.

What are the key properties of (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

(S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 455.54 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(1R,2R,4S,5R)-5-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 101189315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).