(R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

C28H27F6N2O+ — CID 71665317

About (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

(R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (PubChem CID 71665317) has the molecular formula C28H27F6N2O+ and a molecular weight of 521.53 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• PubChem CID: 71665317
• Molecular Formula: C28H27F6N2O+
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.20
• IUPAC Name: (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
• SMILES: C=C[C@H]1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12
• InChI: InChI=1S/C28H27F6N2O/c1-2-18-16-36(15-17-11-20(27(29,30)31)14-21(12-17)28(32,33)34)10-8-19(18)13-25(36)26(37)23-7-9-35-24-6-4-3-5-22(23)24/h2-7,9,11-12,14,18-19,25-26,37H,1,8,10,13,15-16H2/q+1/t18-,19-,25-,26+,36?/m0/s1
• InChIKey: NENDKISITPLPDR-MWSATIFJSA-N
• XLogP: 6.92
• TPSA: 33.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The IUPAC name of (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol (CID 71665317) is (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol.

What is the SMILES notation for (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The canonical SMILES for (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is C=C[C@H]1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.

What is the InChIKey of (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

The InChIKey is NENDKISITPLPDR-MWSATIFJSA-N. The full InChI is InChI=1S/C28H27F6N2O/c1-2-18-16-36(15-17-11-20(27(29,30)31)14-21(12-17)28(32,33)34)10-8-19(18)13-25(36)26(37)23-7-9-35-24-6-4-3-5-22(23)24/h2-7,9,11-12,14,18-19,25-26,37H,1,8,10,13,15-16H2/q+1/t18-,19-,25-,26+,36?/m0/s1.

What are the key properties of (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol?

(R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol has a molecular weight of 521.53 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol is sourced from PubChem (CID 71665317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).