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CID 44962523

PubChem CID
44962523
Structure
CID 44962523_small.png
Molecular Formula
Status
Non-live
Molecular Weight
439.9 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44962523.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-N-[2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]ethyl]benzamide;hydrochloride

2.1.2 InChI

InChI=1S/C21H23F2N3O3.ClH/c22-17-3-1-16(2-4-17)21(28)24-9-10-25-11-13-26(14-12-25)20(27)15-29-19-7-5-18(23)6-8-19;/h1-8H,9-15H2,(H,24,28);1H

2.1.3 InChIKey

WHQDDBBCLOPPJK-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCN1CCNC(=O)C2=CC=C(C=C2)F)C(=O)COC3=CC=C(C=C3)F.Cl

2.2 Molecular Formula

C21H24ClF2N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
439.9 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
439.1474257 g/mol
Property Name
Monoisotopic Mass
Property Value
439.1474257 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.9 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
527
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS