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TM38837

CAT: 0926-DAC64165-02Size: 0.1 gDry Ice: NoHazardous: No
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CAT#:0926-DAC64165-02Size:0.1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1253641-65-4
Smiles
CCC1=C (N (N=C1C (=O) NN2CCCCC2) C3=C (C=C (C=C3) Cl) Cl) C4=CC=C (S4) C#CC5=CC=C (C=C5) C (F) (F) F
Molecular Formula
C30H25Cl2F3N4OS
Molecular Weight
617.5 g/mol
Controlled
No

Chemical Information

TM-38837

a cannabinoid receptor type 1 antagonist

CAS Number1253641-65-4
PubChem CID49779607
IUPAC Name1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-yl-5-[5-[2-[4-(trifluoromethyl)phenyl]ethynyl]thiophen-2-yl]pyrazole-3-carboxamide
Molecular FormulaC30H25Cl2F3N4OS
Molecular Weight617.5
XLogP9
Topological Polar Surface Area78.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count41
Formal Charge0
Complexity962
SMILES
CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(S4)C#CC5=CC=C(C=C5)C(F)(F)F
InChI
InChI=1S/C30H25Cl2F3N4OS/c1-2-23-27(29(40)37-38-16-4-3-5-17-38)36-39(25-14-11-21(31)18-24(25)32)28(23)26-15-13-22(41-26)12-8-19-6-9-20(10-7-19)30(33,34)35/h6-7,9-11,13-15,18H,2-5,16-17H2,1H3,(H,37,40)
InChIKey
VQOCBFYUDSBDCZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of TM-38837
CAS: 1253641-65-4
CID: 49779607
Formula: C30H25Cl2F3N4OS
MW: 617.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight617.5
XLogP39
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass616.1078225
Monoisotopic Mass616.1078225
Topological Polar Surface Area78.4 Ų
Heavy Atom Count41
Formal Charge0
Complexity962
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

Alternative Products

CatalogName
MBS5764945TM38837

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