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ML298

CAT: 0926-BHC91602-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-BHC91602-04Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1426916-02-0
MDL Number
MFCD28411618
Smiles
C1CN (CCC12C (=O) NCN2C3=CC (=CC=C3) F) CCNC (=O) C4=CC (=C (C=C4) F) F
Molecular Formula
C22H23F3N4O2
Molecular Weight
432.44 g/mol
Controlled
No

Chemical Information

3,4-Difluoro-N-{2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-YL]ethyl}benzamide
CAS Number1426916-02-0
PubChem CID53393916
IUPAC Name3,4-difluoro-N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]benzamide
Molecular FormulaC22H23F3N4O2
Molecular Weight432.4
XLogP2.9
Topological Polar Surface Area64.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity659
SMILES
C1CN(CCC12C(=O)NCN2C3=CC(=CC=C3)F)CCNC(=O)C4=CC(=C(C=C4)F)F
InChI
InChI=1S/C22H23F3N4O2/c23-16-2-1-3-17(13-16)29-14-27-21(31)22(29)6-9-28(10-7-22)11-8-26-20(30)15-4-5-18(24)19(25)12-15/h1-5,12-13H,6-11,14H2,(H,26,30)(H,27,31)
InChIKey
XAPVAKKLQGLNOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,4-Difluoro-N-{2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-YL]ethyl}benzamide
CAS: 1426916-02-0
CID: 53393916
Formula: C22H23F3N4O2
MW: 432.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight432.4
XLogP32.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass432.17731048
Monoisotopic Mass432.17731048
Topological Polar Surface Area64.7 Ų
Heavy Atom Count31
Formal Charge0
Complexity659
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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