An official website of the United States government

CID 44735835

PubChem CID
44735835
Structure
CID 44735835_small.png
Molecular Formula
Status
Non-live
Molecular Weight
417.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44735835.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-(2-fluorophenyl)ethyl]-2-(2-methylhexanoyl)-2,8-diazaspiro[4.5]decane-4-carboxamide

2.1.2 InChI

InChI=1S/C24H36FN3O2/c1-3-4-7-18(2)23(30)28-16-20(24(17-28)11-14-26-15-12-24)22(29)27-13-10-19-8-5-6-9-21(19)25/h5-6,8-9,18,20,26H,3-4,7,10-17H2,1-2H3,(H,27,29)

2.1.3 InChIKey

APAVBCRRGCZCAL-UHFFFAOYSA-N

2.1.4 SMILES

CCCCC(C)C(=O)N1CC(C2(C1)CCNCC2)C(=O)NCCC3=CC=CC=C3F

2.2 Molecular Formula

C24H36FN3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
417.6 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
417.27915556 g/mol
Property Name
Monoisotopic Mass
Property Value
417.27915556 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.4 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
579
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
2
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