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CID 52170902

PubChem CID
52170902
Structure
CID 52170902_small.png
Molecular Formula
Status
Non-live
Molecular Weight
378.4 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52170902.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(2S)-2-anilino-3-methylbutyl]-4-(difluoromethoxy)-3-methoxybenzamide

2.1.2 InChI

InChI=1S/C20H24F2N2O3/c1-13(2)16(24-15-7-5-4-6-8-15)12-23-19(25)14-9-10-17(27-20(21)22)18(11-14)26-3/h4-11,13,16,20,24H,12H2,1-3H3,(H,23,25)/t16-/m1/s1

2.1.3 InChIKey

RLXDQLOXVCOATF-MRXNPFEDSA-N

2.1.4 SMILES

CC(C)[C@@H](CNC(=O)C1=CC(=C(C=C1)OC(F)F)OC)NC2=CC=CC=C2

2.2 Molecular Formula

C20H24F2N2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
378.4 g/mol
Property Name
XLogP3-AA
Property Value
5.2
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
9
Property Name
Exact Mass
Property Value
378.17549896 g/mol
Property Name
Monoisotopic Mass
Property Value
378.17549896 g/mol
Property Name
Topological Polar Surface Area
Property Value
59.6 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
445
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