HSD-016

CAT: 0127-BUP12818-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP12818-02Size:10 mg

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CAS Number

946396-92-5

Purity

=98%

Smiles

C[C@@H]1CN(CCN1S(=O)(=O)c1cccc(c1)[C@@](C)(O)C(F)(F)F)c1ccc(F)cc1C(F)(F)F

Chemical Information

(R)-1,1,1-trifluoro-2-(3-((R)-4-(4-fluoro-2-(trifluoromethyl)phenyl)-2-methylpiperazin-1-ylsulfonyl)phenyl)propan-2-ol

Hsd 016 is under investigation in clinical trial NCT00838461 (Study Evaluating the Safety, Pharmacokinetics (PK), and Pharmacodynamices (PD) of HSD-016).

CAS Number	946396-92-5
PubChem CID	16721125
IUPAC Name	(2R)-1,1,1-trifluoro-2-[3-[(2R)-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylpiperazin-1-yl]sulfonylphenyl]propan-2-ol
Molecular Formula	C21H21F7N2O3S
Molecular Weight	514.5
XLogP	4.5
Topological Polar Surface Area	69.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Heavy Atom Count	34
Formal Charge	0
Complexity	817

SMILES

C[C@@H]1CN(CCN1S(=O)(=O)C2=CC=CC(=C2)[C@](C)(C(F)(F)F)O)C3=C(C=C(C=C3)F)C(F)(F)F

InChI

InChI=1S/C21H21F7N2O3S/c1-13-12-29(18-7-6-15(22)11-17(18)20(23,24)25)8-9-30(13)34(32,33)16-5-3-4-14(10-16)19(2,31)21(26,27)28/h3-7,10-11,13,31H,8-9,12H2,1-2H3/t13-,19-/m1/s1

InChIKey

ZWASRJHIEFYJGL-BFUOFWGJSA-N

Chemical Structure

2D Structure

CAS: 946396-92-5

CID: 16721125

Formula: C21H21F7N2O3S

MW: 514.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	514.5
XLogP3	4.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	4
Exact Mass	514.11611084
Monoisotopic Mass	514.11611084
Topological Polar Surface Area	69.2 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	817
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
T63569-01	HSD-016
BA6666-5.1	MRK-016
B5482-5.1	MRK 016
448102-01	EHop-016
HY-113662	CLB-016

HSD-016

Chemical Information

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