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CID 45782353

PubChem CID
45782353
Structure
CID 45782353_small.png
Molecular Formula
Status
Non-live
Molecular Weight
381.5 g/mol
Dates
  • Create:
    2010-06-21

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45782353.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,4-difluoro-N-[3-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-oxopropyl]benzamide

2.1.2 InChI

InChI=1S/C20H29F2N3O2/c1-14(2)24(3)13-15-7-10-25(11-8-15)19(26)6-9-23-20(27)17-5-4-16(21)12-18(17)22/h4-5,12,14-15H,6-11,13H2,1-3H3,(H,23,27)

2.1.3 InChIKey

HQBRQVQPHFHGNU-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)N(C)CC1CCN(CC1)C(=O)CCNC(=O)C2=C(C=C(C=C2)F)F

2.2 Molecular Formula

C20H29F2N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
381.5 g/mol
Property Name
XLogP3-AA
Property Value
2.4
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
381.22278350 g/mol
Property Name
Monoisotopic Mass
Property Value
381.22278350 g/mol
Property Name
Topological Polar Surface Area
Property Value
52.7 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
496
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