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Adomeglivant 100mg

CAT: 0628-A20647-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A20647-100Size:100 mg
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CAS Number
1488363-78-5

Chemical Information

Adomeglivant

Adomeglivant has been investigated for the basic science of Type 2 Diabetes.

CAS Number1488363-78-5
PubChem CID91933867
IUPAC Name3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
Molecular FormulaC32H36F3NO4
Molecular Weight555.6
XLogP8.1
Topological Polar Surface Area75.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count40
Formal Charge0
Complexity798
SMILES
CC1=CC(=CC(=C1C2=CC=C(C=C2)C(C)(C)C)C)O[C@@H](CCC(F)(F)F)C3=CC=C(C=C3)C(=O)NCCC(=O)O
InChI
InChI=1S/C32H36F3NO4/c1-20-18-26(19-21(2)29(20)23-10-12-25(13-11-23)31(3,4)5)40-27(14-16-32(33,34)35)22-6-8-24(9-7-22)30(39)36-17-15-28(37)38/h6-13,18-19,27H,14-17H2,1-5H3,(H,36,39)(H,37,38)/t27-/m0/s1
InChIKey
FASLTMSUPQDLIB-MHZLTWQESA-N
Chemical Structure
2D Structure
2D structure of Adomeglivant
CAS: 1488363-78-5
CID: 91933867
Formula: C32H36F3NO4
MW: 555.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.6
XLogP38.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass555.25964312
Monoisotopic Mass555.25964312
Topological Polar Surface Area75.6 Ų
Heavy Atom Count40
Formal Charge0
Complexity798
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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