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(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide

PubChem CID
10137967
Structure
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide_small.png
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL398354
  • (S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
  • SCHEMBL5126798
  • KNRXZXWLFHXTFX-IBGZPJMESA-N
  • BDBM50219878
Molecular Weight
437.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2006-10-25
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide.png

1.2 3D Conformer

2 Biologic Description

SVG Image
SVG Image
IUPAC Condensed
Bz(3-CF3)-Gly-Dap(Bn(2,4-diMe))(Bn(2,4-diMe))-ol
Sequence
GX
HELM
PEPTIDE1{[*C(=O)CNC(=O)c1cccc(c1)C(F)(F)F |$_R2;;;;;;;;;;;;;;;;$|].[*N[C@@H](CNCc1ccc(cc1C)C)CO |$_R1;;;;;;;;;;;;;;;$|]}$$$$

3 Names and Identifiers

3.1 Computed Descriptors

3.1.1 IUPAC Name

N-[2-[[(2S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxypropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

3.1.2 InChI

InChI=1S/C22H26F3N3O3/c1-14-6-7-17(15(2)8-14)10-26-11-19(13-29)28-20(30)12-27-21(31)16-4-3-5-18(9-16)22(23,24)25/h3-9,19,26,29H,10-13H2,1-2H3,(H,27,31)(H,28,30)/t19-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.3 InChIKey

KNRXZXWLFHXTFX-IBGZPJMESA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

3.1.4 SMILES

CC1=CC(=C(C=C1)CNC[C@@H](CO)NC(=O)CNC(=O)C2=CC(=CC=C2)C(F)(F)F)C
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

3.2 Molecular Formula

C22H26F3N3O3
Computed by PubChem 2.1 (PubChem release 2021.05.07)

3.3 Other Identifiers

3.3.1 ChEMBL ID

3.4 Synonyms

3.4.1 Depositor-Supplied Synonyms

4 Chemical and Physical Properties

4.1 Computed Properties

Property Name
Molecular Weight
Property Value
437.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
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
437.19262619 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
437.19262619 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
90.5Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
31
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
588
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 2021.05.07)

6 Patents

6.1 Depositor-Supplied Patent Identifiers

6.2 WIPO PATENTSCOPE

6.3 Chemical Co-Occurrences in Patents

6.4 Chemical-Disease Co-Occurrences in Patents

6.5 Chemical-Gene Co-Occurrences in Patents

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