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CID 51842979

PubChem CID
51842979
Structure
CID 51842979_small.png
Molecular Formula
Status
Non-live
Molecular Weight
428.5 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 51842979.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(1S)-2-(butylamino)-1-cyclohexyl-2-oxoethyl]-4-fluoro-N-[(5-methylfuran-2-yl)methyl]benzamide

2.1.2 InChI

InChI=1S/C25H33FN2O3/c1-3-4-16-27-24(29)23(19-8-6-5-7-9-19)28(17-22-15-10-18(2)31-22)25(30)20-11-13-21(26)14-12-20/h10-15,19,23H,3-9,16-17H2,1-2H3,(H,27,29)/t23-/m0/s1

2.1.3 InChIKey

FCGZGRGEHVVHPR-QHCPKHFHSA-N

2.1.4 SMILES

CCCCNC(=O)[C@H](C1CCCCC1)N(CC2=CC=C(O2)C)C(=O)C3=CC=C(C=C3)F

2.2 Molecular Formula

C25H33FN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
428.5 g/mol
Property Name
XLogP3-AA
Property Value
5.5
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
9
Property Name
Exact Mass
Property Value
428.24752108 g/mol
Property Name
Monoisotopic Mass
Property Value
428.24752108 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.6 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
573
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