S951-5035 Screening compound: 1-(4-chloro-2-methoxybenzoyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2-piperazinecarboxamide

S951-5035 Screening compound: 1-(4-chloro-2-methoxybenzoyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2-piperazinecarboxamide
S951-5035 Screening compound: 1-(4-chloro-2-methoxybenzoyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2-piperazinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S951-5035
1-(4-chloro-2-methoxybenzoyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-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

S951-5035

Molecular Formula

C21H18ClF3N4O3 (C21 H18 ClF3 N4 O3)

Compound Name

1-(4-chloro-2-methoxybenzoyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2-piperazinecarboxamide

IUPAC name

1-(4-chloro-2-methoxybenzoyl)-4-[4-cyano-3-(trifluoromethyl)phenyl]piperazine-2-carboxamide

SMILES

COc(cc(cc1)Cl)c1C(N(CCN(C1)c(cc2)cc(C(F)(F)F)c2C#N)C1C(N)=O)=O

InChI

InChI=1S/C21H18ClF3N4O3/c1-32-18-8-13(22)3-5-15(18)20(31)29-7-6-28(11-17(29)19(27)30)14-4-2-12(10-26)16(9-14)21(23,24)25/h2-5,8-9,17H,6-7,11H2,1H3,(H2,27,30)/t17-/m0/s1

InChI Key

PMWDEGHPDSEKKS-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD32229712

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.85

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.003

Distribution Coefficient, logD

3.003

Water Solubility, LogSw

-3.42

Polar Surface Area

78.520

Acid Dissociation Constant (pKa)

14.83

Base Dissociation Constant (pKb)

1.38

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.57

S951-5035 in Drug Discovery

Included in Screening Libraries

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 S951-5035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S951-5035?
Check Price and Availability of S951-5035, 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 S951-5035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S951-5035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S951-5035
  • 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 S951-5035 available by request