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CID 48953295

PubChem CID
48953295
Structure
CID 48953295_small.png
Molecular Formula
Status
Non-live
Molecular Weight
344.33 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 48953295.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]phenyl]acetamide

2.1.2 InChI

InChI=1S/C15H19F3N4O2/c16-15(17,18)9-22-6-5-12(8-22)21-14(24)20-11-3-1-10(2-4-11)7-13(19)23/h1-4,12H,5-9H2,(H2,19,23)(H2,20,21,24)

2.1.3 InChIKey

LEVBAWUITMDLSL-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CC1NC(=O)NC2=CC=C(C=C2)CC(=O)N)CC(F)(F)F

2.2 Molecular Formula

C15H19F3N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
344.33 g/mol
Property Name
XLogP3-AA
Property Value
1.1
Property Name
Hydrogen Bond Donor Count
Property Value
3
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
344.14601035 g/mol
Property Name
Monoisotopic Mass
Property Value
344.14601035 g/mol
Property Name
Topological Polar Surface Area
Property Value
87.5 A^2
Property Name
Heavy Atom Count
Property Value
24
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
450
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