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CID 35032024

PubChem CID
35032024
Structure
CID 35032024_small.png
Molecular Formula
Status
Non-live
Molecular Weight
357.8 g/mol
Dates
  • Create:
    2009-05-29

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 35032024.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-1-(4-chlorobenzoyl)-N-(3-methylpyridin-2-yl)piperidine-3-carboxamide

2.1.2 InChI

InChI=1S/C19H20ClN3O2/c1-13-4-2-10-21-17(13)22-18(24)15-5-3-11-23(12-15)19(25)14-6-8-16(20)9-7-14/h2,4,6-10,15H,3,5,11-12H2,1H3,(H,21,22,24)/t15-/m0/s1

2.1.3 InChIKey

HARABLLPPQCJHK-HNNXBMFYSA-N

2.1.4 SMILES

CC1=C(N=CC=C1)NC(=O)[C@H]2CCCN(C2)C(=O)C3=CC=C(C=C3)Cl

2.2 Molecular Formula

C19H20ClN3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
357.8 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
357.1244046 g/mol
Property Name
Monoisotopic Mass
Property Value
357.1244046 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.3 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
479
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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