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CID 44962519

PubChem CID
44962519
Structure
CID 44962519_small.png
Molecular Formula
Status
Non-live
Molecular Weight
435.9 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44962519.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoro-N-[2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethyl]benzamide;hydrochloride

2.1.2 InChI

InChI=1S/C22H26FN3O3.ClH/c1-17-3-2-4-20(15-17)29-16-21(27)26-13-11-25(12-14-26)10-9-24-22(28)18-5-7-19(23)8-6-18;/h2-8,15H,9-14,16H2,1H3,(H,24,28);1H

2.1.3 InChIKey

ZCZNGWSLDUZDLG-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=CC=C1)OCC(=O)N2CCN(CC2)CCNC(=O)C3=CC=C(C=C3)F.Cl

2.2 Molecular Formula

C22H27ClFN3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
435.9 g/mol
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
7
Property Name
Exact Mass
Property Value
435.1724976 g/mol
Property Name
Monoisotopic Mass
Property Value
435.1724976 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
531
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