An official website of the United States government

CID 45935255

PubChem CID
45935255
Structure
CID 45935255_small.png
Molecular Formula
Status
Non-live
Molecular Weight
514.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45935255.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-butyl-N-[2-[[5-tert-butyl-2-(2-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

2.1.2 InChI

InChI=1S/C28H33F3N4O2/c1-6-7-15-34(26(37)20-12-10-13-21(16-20)28(29,30)31)18-25(36)32-24-17-23(27(3,4)5)33-35(24)22-14-9-8-11-19(22)2/h8-14,16-17H,6-7,15,18H2,1-5H3,(H,32,36)

2.1.3 InChIKey

XVVUNDGTWSIXNX-UHFFFAOYSA-N

2.1.4 SMILES

CCCCN(CC(=O)NC1=CC(=NN1C2=CC=CC=C2C)C(C)(C)C)C(=O)C3=CC(=CC=C3)C(F)(F)F

2.2 Molecular Formula

C28H33F3N4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
514.6 g/mol
Property Name
XLogP3-AA
Property Value
6.8
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
514.25556079 g/mol
Property Name
Monoisotopic Mass
Property Value
514.25556079 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.2 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
770
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