S951-5662 Screening compound: 4-[4-cyano-3-(trifluoromethyl)phenyl]-1-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-N,N-dimethyl-2-piperazinecarboxamide

S951-5662 Screening compound: 4-[4-cyano-3-(trifluoromethyl)phenyl]-1-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-N,N-dimethyl-2-piperazinecarboxamide
S951-5662 Screening compound: 4-[4-cyano-3-(trifluoromethyl)phenyl]-1-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-N,N-dimethyl-2-piperazinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S951-5662
4-[4-cyano-3-(trifluoromethyl)phenyl]-1-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-N,N-dimethyl-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

S951-5662

Molecular Formula

C22H24F3N5O3 (C22 H24 F3 N5 O3)

Compound Name

4-[4-cyano-3-(trifluoromethyl)phenyl]-1-[2-(3,5-dimethyl-4-isoxazolyl)acetyl]-N,N-dimethyl-2-piperazinecarboxamide

IUPAC name

4-[4-cyano-3-(trifluoromethyl)phenyl]-1-[2-(35-dimethyl-12-oxazol-4-yl)acetyl]-NN-dimethylpiperazine-2-carboxamide

SMILES

Cc1noc(C)c1CC(N(CCN(C1)c(cc2)cc(C(F)(F)F)c2C#N)C1C(N(C)C)=O)=O

InChI

InChI=1S/C22H24F3N5O3/c1-13-17(14(2)33-27-13)10-20(31)30-8-7-29(12-19(30)21(32)28(3)4)16-6-5-15(11-26)18(9-16)22(23,24)25/h5-6,9,19H,7-8,10,12H2,1-4H3/t19-/m0/s1

InChI Key

KAEJPJKLMMPSNF-IBGZPJMESA-N

MDL Number (MFCD)

MFCD32229730

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.547

Distribution Coefficient, logD

1.547

Water Solubility, LogSw

-2.30

Polar Surface Area

74.342

Acid Dissociation Constant (pKa)

14.17

Base Dissociation Constant (pKb)

1.80

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.46

S951-5662 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Androgen Receptor Antagonists Library (4240 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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 S951-5662 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S951-5662?
Check Price and Availability of S951-5662, 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 S951-5662 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S951-5662
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S951-5662
  • 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 S951-5662 available by request