5989-3078 Screening compound: methyl 2-{4-[N-ethyl3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropaneamido]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate

5989-3078 Screening compound: methyl 2-{4-[N-ethyl3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropaneamido]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
5989-3078 Screening compound: methyl 2-{4-[N-ethyl3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropaneamido]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5989-3078
methyl 2-{4-[N-ethyl3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropaneamido]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate

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

5989-3078

Molecular Formula

C20H22Cl2F3NO4 (C20 H22 Cl2 F3 NO4)

Compound Name

methyl 2-{4-[N-ethyl3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropaneamido]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate

IUPAC name

methyl 2-{4-[N-ethyl3-(22-dichloroethenyl)-22-dimethylcyclopropaneamido]phenyl}-333-trifluoro-2-hydroxypropanoate

SMILES

CCN(C(C1C(C)(C)C1C=C(Cl)Cl)=O)c1ccc(C(C(F)(F)F)(C(OC)=O)O)cc1

InChI

InChI=1S/C20H22Cl2F3NO4/c1-5-26(16(27)15-13(10-14(21)22)18(15,2)3)12-8-6-11(7-9-12)19(29,17(28)30-4)20(23,24)25/h6-10,13,15,29H,5H2,1-4H3

InChI Key

TZRYRQSCPXRUSR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00345178

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

468.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.606

Distribution Coefficient, logD

4.606

Water Solubility, LogSw

-4.50

Polar Surface Area

52.351

Acid Dissociation Constant (pKa)

11.44

Base Dissociation Constant (pKb)

2.58

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

5989-3078 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5989-3078 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5989-3078?
Check Price and Availability of 5989-3078, 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 5989-3078 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5989-3078
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5989-3078
  • 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 5989-3078 available by request