8015-9047 Screening compound: 4-oxo-2-(1-phenylethyl)-4-[4-(trifluoromethoxy)anilino]butanoic acid

8015-9047 Screening compound: 4-oxo-2-(1-phenylethyl)-4-[4-(trifluoromethoxy)anilino]butanoic acid
8015-9047 Screening compound: 4-oxo-2-(1-phenylethyl)-4-[4-(trifluoromethoxy)anilino]butanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8015-9047
4-oxo-2-(1-phenylethyl)-4-[4-(trifluoromethoxy)anilino]butanoic acid

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

8015-9047

Molecular Formula

C19H18F3NO4 (C19 H18 F3 NO4)

Compound Name

4-oxo-2-(1-phenylethyl)-4-[4-(trifluoromethoxy)anilino]butanoic acid

IUPAC name

3-phenyl-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}methyl)butanoic acid

SMILES

CC(C(CC(Nc(cc1)ccc1OC(F)(F)F)=O)C(O)=O)c1ccccc1

InChI

InChI=1S/C19H18F3NO4/c1-12(13-5-3-2-4-6-13)16(18(25)26)11-17(24)23-14-7-9-15(10-8-14)27-19(20,21)22/h2-10,12,16H,11H2,1H3,(H,23,24)(H,25,26)

InChI Key

ZBNPCWDNPBXUEH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05259075

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.35

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.981

Distribution Coefficient, logD

1.357

Water Solubility, LogSw

-4.12

Polar Surface Area

57.461

Acid Dissociation Constant (pKa)

4.78

Base Dissociation Constant (pKb)

2.98

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.32

8015-9047 in Drug Discovery

Included in Screening Libraries

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

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8015-9047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8015-9047?
Check Price and Availability of 8015-9047, 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 8015-9047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8015-9047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8015-9047
  • 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 8015-9047 available by request