8016-9084 Screening compound: 2-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

8016-9084 Screening compound: 2-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
8016-9084 Screening compound: 2-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9084
2-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

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

8016-9084

Molecular Formula

C22H16ClF3N4O2 (C22 H16 ClF3 N4 O2)

Compound Name

2-[2-(2H-1,2,3-benzotriazol-2-yl)-4-methylphenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-[2-(2H-123-benzotriazol-2-yl)-4-methylphenoxy]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

SMILES

Cc(cc1)cc(-n2nc(cccc3)c3n2)c1OCC(Nc(cc1)cc(C(F)(F)F)c1Cl)=O

InChI

InChI=1S/C22H16ClF3N4O2/c1-13-6-9-20(19(10-13)30-28-17-4-2-3-5-18(17)29-30)32-12-21(31)27-14-7-8-16(23)15(11-14)22(24,25)26/h2-11H,12H2,1H3,(H,27,31)

InChI Key

OHPFKKWYUHEAKQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05860205

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

460.84

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.383

Distribution Coefficient, logD

6.347

Water Solubility, LogSw

-6.19

Polar Surface Area

54.435

Acid Dissociation Constant (pKa)

8.46

Base Dissociation Constant (pKb)

1.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

8016-9084 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 8016-9084 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9084?
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What is the minimum amount of 8016-9084 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9084
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9084
  • 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 8016-9084 available by request