4483-3458 Screening compound: 2-(2,5-dimethylphenyl)-2-oxoethyl 4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoate

4483-3458 Screening compound: 2-(2,5-dimethylphenyl)-2-oxoethyl 4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoate
4483-3458 Screening compound: 2-(2,5-dimethylphenyl)-2-oxoethyl 4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4483-3458
2-(2,5-dimethylphenyl)-2-oxoethyl 4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4483-3458

Molecular Formula

C22H21ClF3NO4 (C22 H21 ClF3 NO4)

Compound Name

2-(2,5-dimethylphenyl)-2-oxoethyl 4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoate

IUPAC name

2-(25-dimethylphenyl)-2-oxoethyl 4-{[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl}butanoate

SMILES

Cc1cc(C(COC(CCCC(Nc(cc(C(F)(F)F)cc2)c2Cl)=O)=O)=O)c(C)cc1

InChI

InChI=1S/C22H21ClF3NO4/c1-13-6-7-14(2)16(10-13)19(28)12-31-21(30)5-3-4-20(29)27-18-11-15(22(24,25)26)8-9-17(18)23/h6-11H,3-5,12H2,1-2H3,(H,27,29)

InChI Key

NGANOJFXPPECSK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02763295

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.86

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.907

Distribution Coefficient, logD

4.847

Water Solubility, LogSw

-4.82

Polar Surface Area

56.200

Acid Dissociation Constant (pKa)

8.23

Base Dissociation Constant (pKb)

-1.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.80

4483-3458 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 4483-3458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4483-3458?
Check Price and Availability of 4483-3458, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4483-3458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4483-3458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4483-3458
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4483-3458 available by request