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CID 45939716

PubChem CID
45939716
Structure
CID 45939716_small.png
Molecular Formula
Status
Non-live
Molecular Weight
511.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45939716.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-fluoro-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)benzamide

2.1.2 InChI

InChI=1S/C28H31F2N3O4/c29-23-10-8-22(9-11-23)19-33(20-24-5-3-16-37-24)27(34)21-32(13-4-12-31-14-17-36-18-15-31)28(35)25-6-1-2-7-26(25)30/h1-3,5-11,16H,4,12-15,17-21H2

2.1.3 InChIKey

FMMMCLDNQUWJPX-UHFFFAOYSA-N

2.1.4 SMILES

C1COCCN1CCCN(CC(=O)N(CC2=CC=C(C=C2)F)CC3=CC=CO3)C(=O)C4=CC=CC=C4F

2.2 Molecular Formula

C28H31F2N3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
511.6 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
511.22826280 g/mol
Property Name
Monoisotopic Mass
Property Value
511.22826280 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.2 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
716
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