S951-5406 Screening compound: 4-[4-cyano-3-(trifluoromethyl)phenyl]-1-(3-furylcarbonyl)-N-(2-methoxyethyl)-2-piperazinecarboxamide

S951-5406 Screening compound: 4-[4-cyano-3-(trifluoromethyl)phenyl]-1-(3-furylcarbonyl)-N-(2-methoxyethyl)-2-piperazinecarboxamide
S951-5406 Screening compound: 4-[4-cyano-3-(trifluoromethyl)phenyl]-1-(3-furylcarbonyl)-N-(2-methoxyethyl)-2-piperazinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S951-5406
4-[4-cyano-3-(trifluoromethyl)phenyl]-1-(3-furylcarbonyl)-N-(2-methoxyethyl)-2-piperazinecarboxamide

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

S951-5406

Molecular Formula

C21H21F3N4O4 (C21 H21 F3 N4 O4)

Compound Name

4-[4-cyano-3-(trifluoromethyl)phenyl]-1-(3-furylcarbonyl)-N-(2-methoxyethyl)-2-piperazinecarboxamide

IUPAC name

4-[4-cyano-3-(trifluoromethyl)phenyl]-1-(furan-3-carbonyl)-N-(2-methoxyethyl)piperazine-2-carboxamide

SMILES

COCCNC(C(CN(CC1)c(cc2)cc(C(F)(F)F)c2C#N)N1C(c1cocc1)=O)=O

InChI

InChI=1S/C21H21F3N4O4/c1-31-9-5-26-19(29)18-12-27(6-7-28(18)20(30)15-4-8-32-13-15)16-3-2-14(11-25)17(10-16)21(22,23)24/h2-4,8,10,13,18H,5-7,9,12H2,1H3,(H,26,29)/t18-/m0/s1

InChI Key

AFFPBCSMFACSGC-SFHVURJKSA-N

MDL Number (MFCD)

MFCD32229471

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.964

Distribution Coefficient, logD

1.964

Water Solubility, LogSw

-2.76

Polar Surface Area

77.503

Acid Dissociation Constant (pKa)

13.93

Base Dissociation Constant (pKb)

1.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

S951-5406 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Androgen Receptor Antagonists Library (4240 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with S951-5406 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S951-5406?
Check Price and Availability of S951-5406, 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 S951-5406 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S951-5406
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S951-5406
  • 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 S951-5406 available by request