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6-(Benzenesulfonyl)-8-benzyl-2-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol

HCID 70152610
NotesReactions
Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
O=S(=O)(c1ccccc1)C1CC2(c3ccccc3)N(Cc3ccccc3)C1CCC2(O)C#Cc1cc(OC(F)(F)F)ccc1OC1CC1
InChIKey
HKUMRQRVAWVUGF-UHFFFAOYSA-N
Molecular formula
C38H34F3NO5S
Average molar mass
673.7 g/mol

Names & identifiers

Preferred name
6-(Benzenesulfonyl)-8-benzyl-2-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol
IUPAC
6-(benzenesulfonyl)-8-benzyl-2-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-1-phenyl-8-azabicyclo[3.2.1]octan-2-ol

Names & synonyms

SCHEMBL7646803

Database identifiers

PubChem CID
70152610

Properties

Computed structural properties

XLogP
7.6
Topological polar surface area
84.5 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
9
Rotatable bonds
10
Heavy atoms
48
Formal charge
0
Complexity
1,280

Related reactions

1 records
New reaction record
HRID 164529 reaction equation
HRID 164529As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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