C197-0345 Screening compound: 2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)acetamide

C197-0345 Screening compound: 2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)acetamide
C197-0345 Screening compound: 2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C197-0345
2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)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

C197-0345

Molecular Formula

C25H25F3N4O3 (C25 H25 F3 N4 O3)

Compound Name

2-(1-oxo-1,2-dihydroisoquinolin-2-yl)-N-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)acetamide

IUPAC name

2-(1-oxo-12-dihydroisoquinolin-2-yl)-N-(3-oxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}propyl)acetamide

SMILES

O=C(CN(C=Cc1c2cccc1)C2=O)NCCC(N(CC1)CCN1c1cccc(C(F)(F)F)c1)=O

InChI

InChI=1S/C25H25F3N4O3/c26-25(27,28)19-5-3-6-20(16-19)30-12-14-31(15-13-30)23(34)8-10-29-22(33)17-32-11-9-18-4-1-2-7-21(18)24(32)35/h1-7,9,11,16H,8,10,12-15,17H2,(H,29,33)

InChI Key

YVLKLLZMZVNHQI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14725323

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.886

Distribution Coefficient, logD

1.886

Water Solubility, LogSw

-2.98

Polar Surface Area

59.647

Acid Dissociation Constant (pKa)

15.47

Base Dissociation Constant (pKb)

2.73

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.00

C197-0345 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool

References: we are preparing a list of scientific research reports with C197-0345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C197-0345?
Check Price and Availability of C197-0345, 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 C197-0345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C197-0345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C197-0345
  • 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 C197-0345 available by request