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CID 46042019

PubChem CID
46042019
Structure
CID 46042019_small.png
Molecular Formula
Status
Non-live
Molecular Weight
447.4 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46042019.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]pyridin-3-yl]cyclopentanecarboxamide

2.1.2 InChI

InChI=1S/C22H24Cl2N4O2/c23-16-5-7-18(19(24)13-16)22(30)28-11-9-27(10-12-28)20-8-6-17(14-25-20)26-21(29)15-3-1-2-4-15/h5-8,13-15H,1-4,9-12H2,(H,26,29)

2.1.3 InChIKey

MTNQDHAQNZDIJW-UHFFFAOYSA-N

2.1.4 SMILES

C1CCC(C1)C(=O)NC2=CN=C(C=C2)N3CCN(CC3)C(=O)C4=C(C=C(C=C4)Cl)Cl

2.2 Molecular Formula

C22H24Cl2N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
447.4 g/mol
Property Name
XLogP3-AA
Property Value
4.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
446.1276314 g/mol
Property Name
Monoisotopic Mass
Property Value
446.1276314 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.5 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
608
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