(1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate

C42H49F9N6O6S — CID 161009452

IUPAC(1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.COOSOC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H17F3N2O2.C14H17F3N2O3S.C13H15F3N2O/c1-9(21)22-13-6-11-3-4-12(7-13)20(11)14-5-2-10(8-19-14)15(16,17)18;1-20-22-23-21-12-6-10-3-4-11(7-12)19(10)13-5-2-9(8-18-13)14(15,16)17;14-13(15,16)8-1-4-12(17-7-8)18-9-2-3-10(18)6-11(19)5-9/h2,5,8,11-13H,3-4,6-7H2,1H3;2,5,8,10-12H,3-4,6-7H2,1H3;1,4,7,9-11,19H,2-3,5-6H2/t11-,12+,13?;10-,11+,12?;9-,10+,11?
InChIKeyTWYCRVYZQDXFGZ-RIVBGBPOSA-N
MW936.94 g/mol
LogP9.51
Rot. Bonds8

About (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate

(1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate (PubChem CID 161009452) has the molecular formula C42H49F9N6O6S and a molecular weight of 936.94 g/mol. Its IUPAC name is (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate.

Molecular Properties

Compound Name(1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate
PubChem CID161009452
Molecular FormulaC42H49F9N6O6S
Molecular Weight936.94 g/mol
Exact Mass936.33
IUPAC Name(1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate
SMILESCC(=O)OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.COOSOC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H17F3N2O2.C14H17F3N2O3S.C13H15F3N2O/c1-9(21)22-13-6-11-3-4-12(7-13)20(11)14-5-2-10(8-19-14)15(16,17)18;1-20-22-23-21-12-6-10-3-4-11(7-12)19(10)13-5-2-9(8-18-13)14(15,16)17;14-13(15,16)8-1-4-12(17-7-8)18-9-2-3-10(18)6-11(19)5-9/h2,5,8,11-13H,3-4,6-7H2,1H3;2,5,8,10-12H,3-4,6-7H2,1H3;1,4,7,9-11,19H,2-3,5-6H2/t11-,12+,13?;10-,11+,12?;9-,10+,11?
InChIKeyTWYCRVYZQDXFGZ-RIVBGBPOSA-N
XLogP9.51
TPSA122.61 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500936.94
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate with MolForge

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Related Compounds

O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
CID 76565790
8-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octane;hydrochloride
CID 67234325
8-(5-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 63762633
3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 23159145
3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 87099992
(1S,5R)-3-[2-(2-methylprop-1-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-3-[2-(2-methylprop-2-enoxy)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 160947882
6-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)pyridine-3-carbonitrile
CID 63770111
7-(5-tert-butyl-2-pyridinyl)-7-azabicyclo[2.2.1]heptane
CID 170179138
oxolan-2-yl 5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-(trifluoromethyl)-2-[[(5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile
CID 161162270
5-methyl-2-[[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoic acid;5-methyl-2-[[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzonitrile;oxolan-2-yl 5-methyl-2-[[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzoate
CID 160773904
6-[3-[[2-methyl-2-[2-methyl-4-(trifluoromethyl)phenoxy]propanoyl]amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxamide
CID 70899849
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 63763280

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The IUPAC name of (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate (CID 161009452) is (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate.
What is the SMILES notation for (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The canonical SMILES for (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate is CC(=O)OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.COOSOC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.OC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate?
The InChIKey is TWYCRVYZQDXFGZ-RIVBGBPOSA-N. The full InChI is InChI=1S/C15H17F3N2O2.C14H17F3N2O3S.C13H15F3N2O/c1-9(21)22-13-6-11-3-4-12(7-13)20(11)14-5-2-10(8-19-14)15(16,17)18;1-20-22-23-21-12-6-10-3-4-11(7-12)19(10)13-5-2-9(8-18-13)14(15,16)17;14-13(15,16)8-1-4-12(17-7-8)18-9-2-3-10(18)6-11(19)5-9/h2,5,8,11-13H,3-4,6-7H2,1H3;2,5,8,10-12H,3-4,6-7H2,1H3;1,4,7,9-11,19H,2-3,5-6H2/t11-,12+,13?;10-,11+,12?;9-,10+,11?.
What are the key properties of (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate?
(1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate has a molecular weight of 936.94 g/mol, XLogP of 9.51, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-methylperoxysulfanyloxy-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane;(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol;[(1S,5R)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl] acetate is sourced from PubChem (CID 161009452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).