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CID 44778015

PubChem CID
44778015
Structure
CID 44778015_small.png
Molecular Formula
Status
Non-live
Molecular Weight
404.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44778015.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1S,2R)-2-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexyl]benzamide

2.1.2 InChI

InChI=1S/C22H23F3N2O2/c23-22(24,25)18-12-6-4-10-16(18)14-26-21(29)17-11-5-7-13-19(17)27-20(28)15-8-2-1-3-9-15/h1-4,6,8-10,12,17,19H,5,7,11,13-14H2,(H,26,29)(H,27,28)/t17-,19+/m1/s1

2.1.3 InChIKey

FANKYUSPOBASPY-MJGOQNOKSA-N

2.1.4 SMILES

C1CC[C@@H]([C@@H](C1)C(=O)NCC2=CC=CC=C2C(F)(F)F)NC(=O)C3=CC=CC=C3

2.2 Molecular Formula

C22H23F3N2O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
404.4 g/mol
Property Name
XLogP3-AA
Property Value
4.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
404.17116247 g/mol
Property Name
Monoisotopic Mass
Property Value
404.17116247 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.2 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
561
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
2
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