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SSTR5 antagonist 2 TFA 1mg

CAT: 0628-A21752-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0628-A21752-1Size:1 mg
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CAS Number
1254733-98-6

Chemical Information

SSTR5 antagonist 2 TFA
CAS Number1254733-98-6
PubChem CID138377584
IUPAC Name4-[8-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3-oxo-2,8-diazaspiro[4.5]decan-2-yl]benzoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC34H36F4N2O7
Molecular Weight660.7
Topological Polar Surface Area117
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Heavy Atom Count47
Formal Charge0
Complexity916
SMILES
CCOC1=CC(=CC(=C1C2=CC=C(C=C2)F)OCC)CN3CCC4(CC3)CC(=O)N(C4)C5=CC=C(C=C5)C(=O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C32H35FN2O5.C2HF3O2/c1-3-39-27-17-22(18-28(40-4-2)30(27)23-5-9-25(33)10-6-23)20-34-15-13-32(14-16-34)19-29(36)35(21-32)26-11-7-24(8-12-26)31(37)38;3-2(4,5)1(6)7/h5-12,17-18H,3-4,13-16,19-21H2,1-2H3,(H,37,38);(H,6,7)
InChIKey
VFUWYNPQDXMVOJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of SSTR5 antagonist 2 TFA
CAS: 1254733-98-6
CID: 138377584
Formula: C34H36F4N2O7
MW: 660.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight660.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count12
Rotatable Bond Count9
Exact Mass660.24586414
Monoisotopic Mass660.24586414
Topological Polar Surface Area117 Ų
Heavy Atom Count47
Formal Charge0
Complexity916
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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