8013-0476 Screening compound: 3-(4-benzylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide

8013-0476 Screening compound: 3-(4-benzylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
8013-0476 Screening compound: 3-(4-benzylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-0476
3-(4-benzylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide

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

8013-0476

Molecular Formula

C21H24F3N3O2 (C21 H24 F3 N3 O2)

Compound Name

3-(4-benzylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide

IUPAC name

3-(4-benzylpiperazin-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide

SMILES

O=C(CCN1CCN(Cc2ccccc2)CC1)Nc(cc1)ccc1OC(F)(F)F

InChI

InChI=1S/C21H24F3N3O2/c22-21(23,24)29-19-8-6-18(7-9-19)25-20(28)10-11-26-12-14-27(15-13-26)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,25,28)

InChI Key

LHWYIJDQWAAMBY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03408548

Chemical and Physical Properties

Saltdata

2HCl

Molecular Weight

407.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.734

Distribution Coefficient, logD

3.603

Water Solubility, LogSw

-4.13

Polar Surface Area

36.576

Acid Dissociation Constant (pKa)

12.39

Base Dissociation Constant (pKb)

6.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

8013-0476 in Drug Discovery

Included in Screening Libraries

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

CNS Targets (44014 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with 8013-0476 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-0476?
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What is the minimum amount of 8013-0476 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-0476
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-0476
  • 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 8013-0476 available by request