Apalutamide Impurity 126

CAT: 1299-RM-A561126-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-A561126-01Size:10 mg

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CAS Number

2393949-01-2

Synonyms

Phenyl 1- ((3-fluoro-4- (methylcarbamoyl) phenyl) amino) cyclobutane-1-carboxylate

Molecular Formula

C19H19FN2O3

Molecular Weight

342.37

Target Alternative Name

Apalutamide

Chemical Information

Apalutamide Impurity 126

CAS Number	2393949-01-2
PubChem CID	148037182
IUPAC Name	phenyl 1-[3-fluoro-4-(methylcarbamoyl)anilino]cyclobutane-1-carboxylate
Molecular Formula	C19H19FN2O3
Molecular Weight	342.4
XLogP	3.5
Topological Polar Surface Area	67.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Heavy Atom Count	25
Formal Charge	0
Complexity	489

SMILES

CNC(=O)C1=C(C=C(C=C1)NC2(CCC2)C(=O)OC3=CC=CC=C3)F

InChI

InChI=1S/C19H19FN2O3/c1-21-17(23)15-9-8-13(12-16(15)20)22-19(10-5-11-19)18(24)25-14-6-3-2-4-7-14/h2-4,6-9,12,22H,5,10-11H2,1H3,(H,21,23)

InChIKey

JDSYWFXAIBPUEZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2393949-01-2

CID: 148037182

Formula: C19H19FN2O3

MW: 342.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.4
XLogP3	3.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	342.13797063
Monoisotopic Mass	342.13797063
Topological Polar Surface Area	67.4 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	489
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes