V013-5789 Screening compound: 1-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}-4-(trifluoromethyl)piperidine

V013-5789 Screening compound: 1-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}-4-(trifluoromethyl)piperidine
V013-5789 Screening compound: 1-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}-4-(trifluoromethyl)piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound V013-5789
1-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}-4-(trifluoromethyl)piperidine

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

V013-5789

Molecular Formula

C24H22F3N3O3 (C24 H22 F3 N3 O3)

Compound Name

1-{4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}-4-(trifluoromethyl)piperidine

IUPAC name

1-{4-[3-(23-dihydro-14-benzodioxin-6-yl)-1H-pyrazol-5-yl]benzoyl}-4-(trifluoromethyl)piperidine

SMILES

O=C(c(cc1)ccc1-c1cc(-c(cc2)cc3c2OCCO3)n[nH]1)N(CC1)CCC1C(F)(F)F

InChI

InChI=1S/C24H22F3N3O3/c25-24(26,27)18-7-9-30(10-8-18)23(31)16-3-1-15(2-4-16)19-14-20(29-28-19)17-5-6-21-22(13-17)33-12-11-32-21/h1-6,13-14,18H,7-12H2,(H,28,29)

InChI Key

KMZNKYAOPXJWSZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19954436

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

457.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.920

Distribution Coefficient, logD

3.920

Water Solubility, LogSw

-4.09

Polar Surface Area

54.928

Acid Dissociation Constant (pKa)

12.69

Base Dissociation Constant (pKb)

2.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

V013-5789 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Agro:
  • Agro

References: we are preparing a list of scientific research reports with V013-5789 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V013-5789?
Check Price and Availability of V013-5789, 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 V013-5789 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V013-5789
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V013-5789
  • 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 V013-5789 available by request