K216-0631 Screening compound: (2Z)-2-(butylimino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-acetamidophenyl)acetamide

K216-0631 Screening compound: (2Z)-2-(butylimino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-acetamidophenyl)acetamide
K216-0631 Screening compound: (2Z)-2-(butylimino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-acetamidophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K216-0631
(2Z)-2-(butylimino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-acetamidophenyl)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

K216-0631

Molecular Formula

C21H21ClF3N3O2 (C21 H21 ClF3 N3 O2)

Compound Name

(2Z)-2-(butylimino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-acetamidophenyl)acetamide

IUPAC name

(2Z)-2-(butylimino)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2-acetamidophenyl)acetamide

SMILES

CCCC/N=C(\C(Nc(cc1)cc(C(F)(F)F)c1Cl)=O)/c(cccc1)c1NC(C)=O

InChI

InChI=1S/C21H21ClF3N3O2/c1-3-4-11-26-19(15-7-5-6-8-18(15)27-13(2)29)20(30)28-14-9-10-17(22)16(12-14)21(23,24)25/h5-10,12H,3-4,11H2,1-2H3,(H,27,29)(H,28,30)

InChI Key

MZSLLKDEBQZAIF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03018099

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.86

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.956

Distribution Coefficient, logD

4.315

Water Solubility, LogSw

-5.03

Polar Surface Area

54.213

Acid Dissociation Constant (pKa)

6.87

Base Dissociation Constant (pKb)

-2.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

K216-0631 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with K216-0631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K216-0631?
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What is the minimum amount of K216-0631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K216-0631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K216-0631
  • 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 K216-0631 available by request