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US11304929, Example 09-011

PubChem CID
142427747
Structure
US11304929, Example 09-011_small.png
US11304929, Example 09-011_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL4536870
  • SCHEMBL23035496
  • PUJFLLGQDWNYMC-GOSISDBHSA-N
  • BDBM549446
  • US11304929, Example 09-011
Molecular Weight
607.0 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-12-06
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
US11304929, Example 09-011.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(trifluoromethyl)phenyl]methyl 2-[4-[(1R)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C29H26ClF3N2O5S/c1-17-11-24(30)23-14-26(35(3)25(23)12-17)28(37)34-18(2)20-7-9-22(10-8-20)41(38,39)16-27(36)40-15-19-5-4-6-21(13-19)29(31,32)33/h4-14,18H,15-16H2,1-3H3,(H,34,37)/t18-/m1/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

PUJFLLGQDWNYMC-GOSISDBHSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CC1=CC2=C(C=C(N2C)C(=O)N[C@H](C)C3=CC=C(C=C3)S(=O)(=O)CC(=O)OCC4=CC(=CC=C4)C(F)(F)F)C(=C1)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C29H26ClF3N2O5S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
607.0 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
9
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
606.1203053 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
606.1203053 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
103Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
41
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
1030
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 PFAS and Fluorinated Organic Compounds in PubChem

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS