S471-0090 Screening compound: 2-(3-methylphenoxy)-1-{4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one

S471-0090 Screening compound: 2-(3-methylphenoxy)-1-{4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one
S471-0090 Screening compound: 2-(3-methylphenoxy)-1-{4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S471-0090
2-(3-methylphenoxy)-1-{4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one

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

S471-0090

Molecular Formula

C18H19F3N4O2 (C18 H19 F3 N4 O2)

Compound Name

2-(3-methylphenoxy)-1-{4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one

IUPAC name

2-(3-methylphenoxy)-1-{4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}ethan-1-one

SMILES

Cc1cccc(OCC(N(CC2)CCN2c2cc(C(F)(F)F)ncn2)=O)c1

InChI

InChI=1S/C18H19F3N4O2/c1-13-3-2-4-14(9-13)27-11-17(26)25-7-5-24(6-8-25)16-10-15(18(19,20)21)22-12-23-16/h2-4,9-10,12H,5-8,11H2,1H3

InChI Key

XYJGUCSMUJUOCN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28805843

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.185

Distribution Coefficient, logD

3.185

Water Solubility, LogSw

-3.09

Polar Surface Area

46.392

Acid Dissociation Constant (pKa)

23.39

Base Dissociation Constant (pKb)

2.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.90

S471-0090 in Drug Discovery

Included in Screening Libraries

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with S471-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S471-0090?
Check Price and Availability of S471-0090, 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 S471-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S471-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S471-0090
  • 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 S471-0090 available by request