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CID 45338291

PubChem CID
45338291
Structure
CID 45338291_small.png
Molecular Formula
Status
Non-live
Molecular Weight
409.4 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45338291.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-phenyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C20H18F3NO3S/c21-20(22,23)28-16-8-6-14(7-9-16)17(25)24-12-10-19(11-13-24,18(26)27)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,26,27)

2.1.3 InChIKey

YLIFRWQSEUIDBD-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCC1(C2=CC=CC=C2)C(=O)O)C(=O)C3=CC=C(C=C3)SC(F)(F)F

2.2 Molecular Formula

C20H18F3NO3S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
409.4 g/mol
Property Name
XLogP3-AA
Property Value
4.6
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
4
Property Name
Exact Mass
Property Value
409.09594910 g/mol
Property Name
Monoisotopic Mass
Property Value
409.09594910 g/mol
Property Name
Topological Polar Surface Area
Property Value
82.9 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
562
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
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