[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride

C19H27Cl2F3N2O2 — CID 22839588

IUPAC[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride
SMILESCN1CC2CC[C@H](N(C)C)C(C1)[C@@H]2OC(=O)c1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C19H25F3N2O2.2ClH/c1-23(2)16-8-7-13-10-24(3)11-15(16)17(13)26-18(25)12-5-4-6-14(9-12)19(20,21)22;;/h4-6,9,13,15-17H,7-8,10-11H2,1-3H3;2*1H/t13?,15?,16-,17+;;/m0../s1
InChIKeyHWGLVFQGVSYMJN-QEOFVCOBSA-N
MW443.34 g/mol
LogP3.98
Rot. Bonds3

About [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride

[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride (PubChem CID 22839588) has the molecular formula C19H27Cl2F3N2O2 and a molecular weight of 443.34 g/mol. Its IUPAC name is [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride.

Molecular Properties

Compound Name[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride
PubChem CID22839588
Molecular FormulaC19H27Cl2F3N2O2
Molecular Weight443.34 g/mol
Exact Mass442.14
IUPAC Name[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride
SMILESCN1CC2CC[C@H](N(C)C)C(C1)[C@@H]2OC(=O)c1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C19H25F3N2O2.2ClH/c1-23(2)16-8-7-13-10-24(3)11-15(16)17(13)26-18(25)12-5-4-6-14(9-12)19(20,21)22;;/h4-6,9,13,15-17H,7-8,10-11H2,1-3H3;2*1H/t13?,15?,16-,17+;;/m0../s1
InChIKeyHWGLVFQGVSYMJN-QEOFVCOBSA-N
XLogP3.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride?
The IUPAC name of [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride (CID 22839588) is [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride.
What is the SMILES notation for [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride?
The canonical SMILES for [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride is CN1CC2CC[C@H](N(C)C)C(C1)[C@@H]2OC(=O)c1cccc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride?
The InChIKey is HWGLVFQGVSYMJN-QEOFVCOBSA-N. The full InChI is InChI=1S/C19H25F3N2O2.2ClH/c1-23(2)16-8-7-13-10-24(3)11-15(16)17(13)26-18(25)12-5-4-6-14(9-12)19(20,21)22;;/h4-6,9,13,15-17H,7-8,10-11H2,1-3H3;2*1H/t13?,15?,16-,17+;;/m0../s1.
What are the key properties of [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride?
[(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride has a molecular weight of 443.34 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9R)-6-(dimethylamino)-3-methyl-3-azabicyclo[3.3.1]nonan-9-yl] 3-(trifluoromethyl)benzoate;dihydrochloride is sourced from PubChem (CID 22839588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).