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CID 46122687

PubChem CID
46122687
Structure
CID 46122687_small.png
Molecular Formula
Status
Non-live
Molecular Weight
486.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46122687.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-tert-butyl-N-[2-[(4-fluorophenyl)methyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]naphthalene-2-carboxamide

2.1.2 InChI

InChI=1S/C30H31FN2O3/c1-21-9-16-27(36-21)19-32(18-22-10-14-26(31)15-11-22)28(34)20-33(30(2,3)4)29(35)25-13-12-23-7-5-6-8-24(23)17-25/h5-17H,18-20H2,1-4H3

2.1.3 InChIKey

PUYTUXNLWWTENX-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=C(O1)CN(CC2=CC=C(C=C2)F)C(=O)CN(C(=O)C3=CC4=CC=CC=C4C=C3)C(C)(C)C

2.2 Molecular Formula

C30H31FN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
486.6 g/mol
Property Name
XLogP3-AA
Property Value
5.7
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
8
Property Name
Exact Mass
Property Value
486.23187102 g/mol
Property Name
Monoisotopic Mass
Property Value
486.23187102 g/mol
Property Name
Topological Polar Surface Area
Property Value
53.8 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
745
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