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CID 44962507

PubChem CID
44962507
Structure
CID 44962507_small.png
Molecular Formula
Status
Non-live
Molecular Weight
421.9 g/mol
Dates
  • Create:
    2010-03-23

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44962507.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C21H24FN3O3.ClH/c22-18-8-6-17(7-9-18)21(27)23-10-11-24-12-14-25(15-13-24)20(26)16-28-19-4-2-1-3-5-19;/h1-9H,10-16H2,(H,23,27);1H

2.1.3 InChIKey

FRUYASFRIYNAAS-UHFFFAOYSA-N

2.1.4 SMILES

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

2.2 Molecular Formula

C21H25ClFN3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
421.9 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
421.1568475 g/mol
Property Name
Monoisotopic Mass
Property Value
421.1568475 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.9 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
497
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