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CAS 1456803-37-4

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CHEMISTRY

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Also known as: 1456803-37-4, Benzoic acid, 4-itro-, compd. with (3s,5s,6r)-3-mino-6-ethyl-5-henyl-1-(2,2,2-rifluoroethyl)-2-iperidinone (1:1)

Molecular Formula

C₂₁H₂₂F₃N₃O₅

Molecular Weight

453.4 g/mol

InChI Key

NLKPXTXSNDZRNG-GWFKABJVSA-N

CAS 1456803-37-4

1 2D Structure

CAS 1456803-37-4

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-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C14H17F3N2O.C7H5NO4/c1-9-11(10-5-3-2-4-6-10)7-12(18)13(20)19(9)8-14(15,16)17;9-7(10)5-1-3-6(4-2-5)8(11)12/h2-6,9,11-12H,7-8,18H2,1H3;1-4H,(H,9,10)/t9-,11-,12+;/m1./s1

2.1.3 InChI Key

NLKPXTXSNDZRNG-GWFKABJVSA-N

2.1.4 Canonical SMILES

CC1C(CC(C(=O)N1CC(F)(F)F)N)C2=CC=CC=C2.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

2.1.5 Isomeric SMILES

C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)N)C2=CC=CC=C2.C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1456803-37-4

2. Benzoic Acid, 4-itro-, Compd. With (3s,5s,6r)-3-mino-6-ethyl-5-henyl-1-(2,2,2-rifluoroethyl)-2-iperidinone (1:1)

2.3 Create Date

2013-12-16

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₂F₃N₃O₅
Molecular Weight	453.4 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	129
Heavy Atom Count	32
Formal Charge	0
Complexity	543
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

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