1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;4-methylbenzoic acid

2.1.2 InChI

InChI=1S/C14H17F3N2O.C8H8O2/c1-9-11(10-5-3-2-4-6-10)7-12(18)13(20)19(9)8-14(15,16)17;1-6-2-4-7(5-3-6)8(9)10/h2-6,9,11-12H,7-8,18H2,1H3;2-5H,1H3,(H,9,10)/t9-,11-,12+;/m1./s1

2.1.3 InChI Key

LKTOJTNUKIWNMQ-GWFKABJVSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Refchem:401572

2. 939-788-4

3. 1456803-39-6

4. 4-?methylbenzoic Acid

5. Schembl16653032

2.3 Create Date

2013-12-16

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₅F₃N₂O₃
Molecular Weight	422.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	83.6
Heavy Atom Count	30
Formal Charge	0
Complexity	476
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 1456803-39-6

CAS 1456803-39-6

CHEMISTRY

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