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CID 45338191

PubChem CID
45338191
Structure
CID 45338191_small.png
Molecular Formula
Status
Non-live
Molecular Weight
444.3 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45338191.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[3,5-dichloro-2-(difluoromethoxy)benzoyl]-4-phenylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C20H17Cl2F2NO4/c21-13-10-14(16(15(22)11-13)29-19(23)24)17(26)25-8-6-20(7-9-25,18(27)28)12-4-2-1-3-5-12/h1-5,10-11,19H,6-9H2,(H,27,28)

2.1.3 InChIKey

JMWSYBMOCJJATR-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCC1(C2=CC=CC=C2)C(=O)O)C(=O)C3=C(C(=CC(=C3)Cl)Cl)OC(F)F

2.2 Molecular Formula

C20H17Cl2F2NO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.3 g/mol
Property Name
XLogP3-AA
Property Value
5.1
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
443.0502697 g/mol
Property Name
Monoisotopic Mass
Property Value
443.0502697 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.8 A^2
Property Name
Heavy Atom Count
Property Value
29
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
595
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