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CID 44735825

PubChem CID
44735825
Structure
CID 44735825_small.png
Molecular Formula
Status
Non-live
Molecular Weight
451.6 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44735825.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C27H34FN3O2/c28-24-11-5-4-10-22(24)13-16-30-26(33)23-19-31(20-27(23)14-17-29-18-15-27)25(32)12-6-9-21-7-2-1-3-8-21/h1-5,7-8,10-11,23,29H,6,9,12-20H2,(H,30,33)

2.1.3 InChIKey

AWIOTVRWHDORNL-UHFFFAOYSA-N

2.1.4 SMILES

C1CNCCC12CN(CC2C(=O)NCCC3=CC=CC=C3F)C(=O)CCCC4=CC=CC=C4

2.2 Molecular Formula

C27H34FN3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
451.6 g/mol
Property Name
XLogP3-AA
Property Value
3.3
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
451.26350550 g/mol
Property Name
Monoisotopic Mass
Property Value
451.26350550 g/mol
Property Name
Topological Polar Surface Area
Property Value
61.4 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
645
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
1
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