[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate

C28H26F3NO2 — CID 127036914

IUPAC[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate
SMILESO=C(O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H26F3NO2/c29-28(30,31)23-14-8-7-13-22(23)27(33)34-26-21-15-17-32(18-16-21)25(26)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26H,15-18H2/t25?,26-/m1/s1
InChIKeyXGHGTLYDFMBIEO-FXDYGKIASA-N
MW465.52 g/mol
LogP6.16
Rot. Bonds5

About [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate

[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate (PubChem CID 127036914) has the molecular formula C28H26F3NO2 and a molecular weight of 465.52 g/mol. Its IUPAC name is [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate
PubChem CID127036914
Molecular FormulaC28H26F3NO2
Molecular Weight465.52 g/mol
Exact Mass465.19
IUPAC Name[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate
SMILESO=C(O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C28H26F3NO2/c29-28(30,31)23-14-8-7-13-22(23)27(33)34-26-21-15-17-32(18-16-21)25(26)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26H,15-18H2/t25?,26-/m1/s1
InChIKeyXGHGTLYDFMBIEO-FXDYGKIASA-N
XLogP6.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate with MolForge

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Related Compounds

Benzoclidine
CID 65630
4-[4-(Benzhydryloxy)piperidino]butyl 4-fluorobenzoate
CID 10204915
2-Benzhydryl-3-(2-trifluoromethyl-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797468
4-[4-(Benzhydryloxy)piperidino]butyl 3-fluorobenzoate
CID 10161755
1-Azabicyclo(2.2.2)octan-3-ol, 3-benzoate, hydrochloride (1:1)
CID 10199264
Benzoic acid (2S,3S)-2-benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl ester
CID 10572904
2-(4-Phenylpiperidin-1-yl)cyclohexyl benzoate
CID 15925906
[1-(3-Phenylpropanoyl)piperidin-4-yl]methyl 2-phenylbenzoate
CID 57390841
[1-(3-Phenylpropyl)piperidin-3-yl] 2-phenylbenzoate
CID 57396127
[1-(3-Phenylpropyl)piperidin-4-yl]methyl 2-phenylbenzoate
CID 57397943
[1-(3-Phenylpropanoyl)piperidin-3-yl] 2-phenylbenzoate
CID 57401340
Benzoic acid, (1-phenyl-2-piperidino)ethyl ester
CID 48928

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate?
The IUPAC name of [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate (CID 127036914) is [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate?
The canonical SMILES for [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate is O=C(O[C@@H]1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate?
The InChIKey is XGHGTLYDFMBIEO-FXDYGKIASA-N. The full InChI is InChI=1S/C28H26F3NO2/c29-28(30,31)23-14-8-7-13-22(23)27(33)34-26-21-15-17-32(18-16-21)25(26)24(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,21,24-26H,15-18H2/t25?,26-/m1/s1.
What are the key properties of [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate?
[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate has a molecular weight of 465.52 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl] 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 127036914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).