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CID 51777866

PubChem CID
51777866
Structure
CID 51777866_small.png
Molecular Formula
Status
Non-live
Molecular Weight
506.6 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51777866.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]-methylamino]-2-[4-(trifluoromethyl)phenyl]-N-(2,4,4-trimethylpentan-2-yl)acetamide

2.1.2 InChI

InChI=1S/C27H33F3N2O4/c1-25(2,3)15-26(4,5)31-24(34)23(18-8-10-19(11-9-18)27(28,29)30)32(6)22(33)14-17-7-12-20-21(13-17)36-16-35-20/h7-13,23H,14-16H2,1-6H3,(H,31,34)/t23-/m1/s1

2.1.3 InChIKey

FSPBXZKSVWPQHZ-HSZRJFAPSA-N

2.1.4 SMILES

CC(C)(C)CC(C)(C)NC(=O)[C@@H](C1=CC=C(C=C1)C(F)(F)F)N(C)C(=O)CC2=CC3=C(C=C2)OCO3

2.2 Molecular Formula

C27H33F3N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
506.6 g/mol
Property Name
XLogP3-AA
Property Value
5.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
506.23924202 g/mol
Property Name
Monoisotopic Mass
Property Value
506.23924202 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.9 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
772
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS