1682-8654 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

1682-8654 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
1682-8654 Screening compound: (2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1682-8654
(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

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

1682-8654

Molecular Formula

C17H12F3NO3 (C17 H12 F3 NO3)

Compound Name

(2E)-3-(2H-1,3-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

IUPAC name

(2E)-3-(2H-13-benzodioxol-5-yl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide

SMILES

O=C(/C=C/c(cc1)cc2c1OCO2)Nc1c(C(F)(F)F)cccc1

InChI

InChI=1S/C17H12F3NO3/c18-17(19,20)12-3-1-2-4-13(12)21-16(22)8-6-11-5-7-14-15(9-11)24-10-23-14/h1-9H,10H2,(H,21,22)

InChI Key

ISSDLEBCNDPLKV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00705564

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.28

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.516

Distribution Coefficient, logD

4.516

Water Solubility, LogSw

-4.53

Polar Surface Area

39.534

Acid Dissociation Constant (pKa)

12.43

Base Dissociation Constant (pKb)

2.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

11.80

1682-8654 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 1682-8654 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 1682-8654?
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What is the minimum amount of 1682-8654 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1682-8654
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1682-8654
  • 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 1682-8654 available by request