C066-2552 Screening compound: 5,6-bis[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-N-[4-(trifluoromethyl)phenyl]hexanamide

C066-2552 Screening compound: 5,6-bis[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-N-[4-(trifluoromethyl)phenyl]hexanamide
C066-2552 Screening compound: 5,6-bis[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-N-[4-(trifluoromethyl)phenyl]hexanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C066-2552
5,6-bis[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-N-[4-(trifluoromethyl)phenyl]hexanamide

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

C066-2552

Molecular Formula

C31H26F3N5O4 (C31 H26 F3 N5 O4)

Compound Name

5,6-bis[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-oxo-N-[4-(trifluoromethyl)phenyl]hexanamide

IUPAC name

56-bis[3-(4-methylphenyl)-124-oxadiazol-5-yl]-4-oxo-N-[4-(trifluoromethyl)phenyl]hexanamide

SMILES

Cc(cc1)ccc1-c1noc(CC(C(CCC(Nc2ccc(C(F)(F)F)cc2)=O)=O)c2nc(-c3ccc(C)cc3)no2)n1

InChI

InChI=1S/C31H26F3N5O4/c1-18-3-7-20(8-4-18)28-36-27(42-38-28)17-24(30-37-29(39-43-30)21-9-5-19(2)6-10-21)25(40)15-16-26(41)35-23-13-11-22(12-14-23)31(32,33)34/h3-14,24H,15-17H2,1-2H3,(H,35,41)/t24-/m0/s1

InChI Key

QTHVYMQMJBJDMZ-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD14715382

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

589.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

7.572

Distribution Coefficient, logD

7.572

Water Solubility, LogSw

-5.75

Polar Surface Area

99.112

Acid Dissociation Constant (pKa)

12.33

Base Dissociation Constant (pKb)

-1.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.60

C066-2552 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C066-2552 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C066-2552?
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What is the minimum amount of C066-2552 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C066-2552
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C066-2552
  • 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 C066-2552 available by request