An official website of the United States government

N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindole-1-carboxamide

PubChem CID
44402881
Structure
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindole-1-carboxamide_small.png
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindole-1-carboxamide_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL424837
  • SCHEMBL6603250
  • BDBM50475437
Molecular Weight
480.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-11-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindole-1-carboxamide.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-6-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]-2,3-dihydroindole-1-carboxamide
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C24H28F4N4O2/c1-14-12-31(13-15(2)30(14)3)20-11-19-16(10-21(20)34-4)8-9-32(19)23(33)29-18-7-5-6-17(22(18)25)24(26,27)28/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3,(H,29,33)/t14-,15+
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

FNAMOYCZOLUALI-GASCZTMLSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C[C@@H]1CN(C[C@@H](N1C)C)C2=C(C=C3CCN(C3=C2)C(=O)NC4=CC=CC(=C4F)C(F)(F)F)OC
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C24H28F4N4O2
Computed by PubChem 2.2 (PubChem release 2024.11.20)

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
480.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
8
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
480.21483880 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
480.21483880 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
48.1Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
714
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
2
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 2021.10.14)

5 Literature

5.1 Consolidated References

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

7 Biological Test Results

7.1 BioAssay Results

8 Classification

8.1 ChEMBL Target Tree

8.2 PFAS and Fluorinated Organic Compounds in PubChem

8.3 MolGenie Organic Chemistry Ontology

9 Information Sources

CONTENTS