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ELOVL6-IN-4

CAT: 0607-C8577-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-C8577-5Size:5 mg
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CAS Number
1170321-92-2
Molecular Formula
C20H20F3N3O3S
Molecular Weight
439.45
Storage Conditions
Store at -20°C
Physical Properties
A solid

Chemical Information

3-(Pyridin-2-ylsulfonyl)-N-(4-(trifluoromethyl)phenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CAS Number1170321-92-2
PubChem CID25234001
IUPAC Name3-pyridin-2-ylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.5
XLogP3.4
Topological Polar Surface Area87.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity718
SMILES
C1CC2CC(CC1N2C(=O)NC3=CC=C(C=C3)C(F)(F)F)S(=O)(=O)C4=CC=CC=N4
InChI
InChI=1S/C20H20F3N3O3S/c21-20(22,23)13-4-6-14(7-5-13)25-19(27)26-15-8-9-16(26)12-17(11-15)30(28,29)18-3-1-2-10-24-18/h1-7,10,15-17H,8-9,11-12H2,(H,25,27)
InChIKey
WYCGDOXAJCYGEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Pyridin-2-ylsulfonyl)-N-(4-(trifluoromethyl)phenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CAS: 1170321-92-2
CID: 25234001
Formula: C20H20F3N3O3S
MW: 439.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight439.5
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass439.11774717
Monoisotopic Mass439.11774717
Topological Polar Surface Area87.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity718
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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