CAS 1375470-88-4

1 2D Structure

CAS 1375470-88-4

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;hydrochloride

2.1.2 InChI

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

2.1.3 InChI Key

IXWPEFGFFDTWQC-GWFKABJVSA-N

2.1.4 Canonical SMILES

CC1C(CC(C(=O)N1CC(F)(F)F)N)C2=CC=CC=C2.Cl

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.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1375470-88-4

2. (3s,5s,6r)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one;hydrochloride

3. Schembl3700365

4. Cs-0057922

5. A934965

6. (3s,5s,6r)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one Hcl Salt

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₈ClF₃N₂O
Molecular Weight	322.75 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	322.1059754 g/mol
Monoisotopic Mass	322.1059754 g/mol
Topological Polar Surface Area	46.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	353
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 1375470-88-4 manufacturers and suppliers on PharmaCompass