An official website of the United States government

CID 25373809

PubChem CID
25373809
Structure
CID 25373809_small.png
Molecular Formula
Status
Non-live
Molecular Weight
488.4 g/mol
Dates
  • Create:
    2009-05-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 25373809.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-N-[(1R)-1-(2-chlorophenyl)-2-oxo-3-(thiophen-2-ylmethylidene)cyclohexyl]-6-fluoro-N-methylbenzamide

2.1.2 InChI

InChI=1S/C25H20Cl2FNO2S/c1-29(24(31)22-20(27)11-4-12-21(22)28)25(18-9-2-3-10-19(18)26)13-5-7-16(23(25)30)15-17-8-6-14-32-17/h2-4,6,8-12,14-15H,5,7,13H2,1H3/t25-/m1/s1

2.1.3 InChIKey

ZUEXUUCCGBCUSC-RUZDIDTESA-N

2.1.4 SMILES

CN(C(=O)C1=C(C=CC=C1Cl)F)[C@]2(CCCC(=CC3=CC=CS3)C2=O)C4=CC=CC=C4Cl

2.2 Molecular Formula

C25H20Cl2FNO2S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
488.4 g/mol
Property Name
XLogP3-AA
Property Value
6.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
487.0575836 g/mol
Property Name
Monoisotopic Mass
Property Value
487.0575836 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.6A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
749
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
1
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS