An official website of the United States government

CID 48953282

PubChem CID
48953282
Structure
CID 48953282_small.png
Molecular Formula
Status
Non-live
Molecular Weight
359.34 g/mol
Dates
  • Create:
    2010-11-26

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 48953282.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamoylamino]benzoate

2.1.2 InChI

InChI=1S/C16H20F3N3O3/c1-10-3-4-11(14(23)25-2)7-13(10)21-15(24)20-12-5-6-22(8-12)9-16(17,18)19/h3-4,7,12H,5-6,8-9H2,1-2H3,(H2,20,21,24)

2.1.3 InChIKey

ZLVRLGQSKSBCQI-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)NC2CCN(C2)CC(F)(F)F

2.2 Molecular Formula

C16H20F3N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
359.34 g/mol
Property Name
XLogP3-AA
Property Value
2.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
359.14567599 g/mol
Property Name
Monoisotopic Mass
Property Value
359.14567599 g/mol
Property Name
Topological Polar Surface Area
Property Value
70.7 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
487
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