1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-acetamido-3-phenylpropanoic acid;(3S,5S,6R)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one

2.1.2 InChI

InChI=1S/C14H14F6N2O.C11H13NO3/c1-6-7(11-8(15)2-3-9(16)12(11)17)4-10(21)13(23)22(6)5-14(18,19)20;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-3,6-7,10H,4-5,21H2,1H3;2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t6-,7-,10+;10-/m10/s1

2.1.3 InChI Key

KOUFFICNOHOFJT-RTFODOIYSA-N

2.2 Other Identifiers

2.2.1 UNII

HJ6R45H29Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1456803-45-4

2. Hj6r45h29y

3. (2s)-2-acetamido-3-phenylpropanoic Acid;(3s,5s,6r)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-2-one

4. L-phenylalanine, N-acetyl-, Compd. With (3s,5s,6r)-3-amino-6-methyl-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)-2-piperidinone

2.4 Create Date

2024-09-10

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₇F₆N₃O₄
Molecular Weight	547.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	113
Heavy Atom Count	38
Formal Charge	0
Complexity	679
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

1456803-45-4

1456803-45-4

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