8602-0409 Screening compound: N-{4-acetyl-5-methyl-2-oxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl}-2-methoxybenzamide

8602-0409 Screening compound: N-{4-acetyl-5-methyl-2-oxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl}-2-methoxybenzamide
8602-0409 Screening compound: N-{4-acetyl-5-methyl-2-oxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl}-2-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8602-0409
N-{4-acetyl-5-methyl-2-oxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl}-2-methoxybenzamide

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

8602-0409

Molecular Formula

C21H23F3N2O5 (C21 H23 F3 N2 O5)

Compound Name

N-{4-acetyl-5-methyl-2-oxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-2,3-dihydro-1H-pyrrol-3-yl}-2-methoxybenzamide

IUPAC name

N-{4-acetyl-5-methyl-2-oxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-23-dihydro-1H-pyrrol-3-yl}-2-methoxybenzamide

SMILES

CC(C(C1(C(F)(F)F)NC(c(cccc2)c2OC)=O)=C(C)N(CC2OCCC2)C1=O)=O

InChI

InChI=1S/C21H23F3N2O5/c1-12-17(13(2)27)20(21(22,23)24,19(29)26(12)11-14-7-6-10-31-14)25-18(28)15-8-4-5-9-16(15)30-3/h4-5,8-9,14H,6-7,10-11H2,1-3H3,(H,25,28)

InChI Key

FXLWLQWXZBLXGE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06177089

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.791

Distribution Coefficient, logD

-3.943

Water Solubility, LogSw

-2.56

Polar Surface Area

71.085

Acid Dissociation Constant (pKa)

1.67

Base Dissociation Constant (pKb)

-3.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

47.60

8602-0409 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8602-0409 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8602-0409?
Check Price and Availability of 8602-0409, 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 8602-0409 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8602-0409
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8602-0409
  • 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 8602-0409 available by request