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Teriflunomide 500mg

CAT: 0628-A18052-500Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0628-A18052-500Size:500 mg
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CAS Number
163451-81-8

Chemical Information

Teriflunomide

Teriflunomide is an enamide obtained by formal condensation of the carboxy group of (2Z)-2-cyano-3-hydroxybut-2-enoic acid with the anilino group of 4-(trifluoromethyl)aniline. Used for the treatment of relapsing forms of multiple sclerosis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, a tyrosine kinase inhibitor, a drug metabolite, a hepatotoxic agent and an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor. It is a secondary carboxamide, a nitrile, an enol, an enamide, an aromatic amide and a member of (trifluoromethyl)benzenes.

CAS Number163451-81-8
PubChem CID54684141
IUPAC Name(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
Molecular FormulaC12H9F3N2O2
Molecular Weight270.21
XLogP3.3
Topological Polar Surface Area73.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity426
SMILES
C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O
InChI
InChI=1S/C12H9F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,18H,1H3,(H,17,19)/b10-7-
InChIKey
UTNUDOFZCWSZMS-YFHOEESVSA-N
Chemical Structure
2D Structure
2D structure of Teriflunomide
CAS: 163451-81-8
CID: 54684141
Formula: C12H9F3N2O2
MW: 270.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight270.21
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass270.06161202
Monoisotopic Mass270.06161202
Topological Polar Surface Area73.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity426
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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