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CID 48953364

PubChem CID
48953364
Structure
CID 48953364_small.png
Molecular Formula
Status
Non-live
Molecular Weight
358.36 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 48953364.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-dimethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]benzamide

2.1.2 InChI

InChI=1S/C16H21F3N4O2/c1-22(2)14(24)11-4-3-5-12(8-11)20-15(25)21-13-6-7-23(9-13)10-16(17,18)19/h3-5,8,13H,6-7,9-10H2,1-2H3,(H2,20,21,25)

2.1.3 InChIKey

RUNZIXVCQJGEFQ-UHFFFAOYSA-N

2.1.4 SMILES

CN(C)C(=O)C1=CC(=CC=C1)NC(=O)NC2CCN(C2)CC(F)(F)F

2.2 Molecular Formula

C16H21F3N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
358.36 g/mol
Property Name
XLogP3-AA
Property Value
1.7
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
358.16166041 g/mol
Property Name
Monoisotopic Mass
Property Value
358.16166041 g/mol
Property Name
Topological Polar Surface Area
Property Value
64.7 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
484
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