An official website of the United States government

CID 30593175

PubChem CID
30593175
Structure
CID 30593175_small.png
Molecular Formula
Status
Non-live
Molecular Weight
444.5 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 30593175.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S)-2-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]-1-phenylethyl]-diethylazanium

2.1.2 InChI

InChI=1S/C25H31F2N3O2/c1-3-29(4-2)23(18-8-6-5-7-9-18)17-28-24(31)19-12-14-30(15-13-19)25(32)21-11-10-20(26)16-22(21)27/h5-11,16,19,23H,3-4,12-15,17H2,1-2H3,(H,28,31)/p+1/t23-/m1/s1

2.1.3 InChIKey

NUWMYUBNGVGPCY-HSZRJFAPSA-O

2.1.4 SMILES

CC[NH+](CC)[C@H](CNC(=O)C1CCN(CC1)C(=O)C2=C(C=C(C=C2)F)F)C3=CC=CC=C3

2.2 Molecular Formula

C25H32F2N3O2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.5 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
444.24625860 g/mol
Property Name
Monoisotopic Mass
Property Value
444.24625860 g/mol
Property Name
Topological Polar Surface Area
Property Value
53.9 A^2
Property Name
Heavy Atom Count
Property Value
32
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
602
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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