1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methanesulfonic acid;(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide

2.1.2 InChI

InChI=1S/C17H17F3N2O.CH4O3S/c1-11(16(21)23)22-10-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(18,19)20;1-5(2,3)4/h2-9,11,22H,10H2,1H3,(H2,21,23);1H3,(H,2,3,4)/t11-;/m0./s1

2.1.3 InChI Key

AXIUZWFYRNNIFL-MERQFXBCSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Kds2010

2. 1894207-45-4

3. Schembl22769639

4. Glxc-20897

5. Ex-a8416

6. (s)-2-(((4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl)methyl)amino)propanamide Mesylate

2.3 Create Date

2020-10-31

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₁F₃N₂O₄S
Molecular Weight	418.4 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	118
Heavy Atom Count	28
Formal Charge	0
Complexity	476
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

KDS2010 Mesylate

KDS2010 mesylate

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