3-({5-[(1,1-Dioxidothiomorpholin-4-yl)carbonyl]-4-(trifluoromethyl)pyrimidin-2-yl}oxy)quinuclidine fumarate

HCID 66720366
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Basic information

Standard SMILES
O=C(O)/C=C/C(=O)O.O=C(c1cnc(OC2CN3CCC2CC3)nc1C(F)(F)F)N1CCS(=O)(=O)CC1
InChIKey
YCWDZYSFJFQWRD-WLHGVMLRSA-N
Molecular formula
C21H25F3N4O8S
Average molar mass
550.5 g/mol

Names & identifiers

Preferred name
3-({5-[(1,1-Dioxidothiomorpholin-4-yl)carbonyl]-4-(trifluoromethyl)pyrimidin-2-yl}oxy)quinuclidine fumarate
IUPAC
[2-(1-azabicyclo[2.2.2]octan-3-yloxy)-4-(trifluoromethyl)pyrimidin-5-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;(E)-but-2-enedioic acid

Names & synonyms

3-({5-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-4-(trifluoromethyl)pyrimidin-2-yl}oxy)quinuclidine fumarateSCHEMBL541952

Database identifiers

PubChem CID
66720366

Properties

Computed structural properties

Topological polar surface area
176 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
14
Rotatable bonds
5
Heavy atoms
37

Related reactions

1 records
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Compound notes

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