V001-6872 Screening compound: 4-{[1-(3-methoxyphenyl)-2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy]methyl}benzonitrile

V001-6872 Screening compound: 4-{[1-(3-methoxyphenyl)-2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy]methyl}benzonitrile
V001-6872 Screening compound: 4-{[1-(3-methoxyphenyl)-2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound V001-6872
4-{[1-(3-methoxyphenyl)-2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy]methyl}benzonitrile

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

V001-6872

Molecular Formula

C28H28F3N3O4S (C28 H28 F3 N3 O4 S)

Compound Name

4-{[1-(3-methoxyphenyl)-2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy]methyl}benzonitrile

IUPAC name

4-{[1-(3-methoxyphenyl)-2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy]methyl}benzonitrile

SMILES

COc1cccc(C(CN(CC2)CCN2S(c2c(C(F)(F)F)cccc2)(=O)=O)OCc(cc2)ccc2C#N)c1

InChI

InChI=1S/C28H28F3N3O4S/c1-37-24-6-4-5-23(17-24)26(38-20-22-11-9-21(18-32)10-12-22)19-33-13-15-34(16-14-33)39(35,36)27-8-3-2-7-25(27)28(29,30)31/h2-12,17,26H,13-16,19-20H2,1H3/t26-/m0/s1

InChI Key

SKYRHXILNHGKJU-SANMLTNESA-N

MDL Number (MFCD)

MFCD19961384

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

559.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.659

Distribution Coefficient, logD

4.658

Water Solubility, LogSw

-4.49

Polar Surface Area

66.970

Acid Dissociation Constant (pKa)

23.56

Base Dissociation Constant (pKb)

4.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.14

V001-6872 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with V001-6872 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V001-6872?
Check Price and Availability of V001-6872, 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 V001-6872 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V001-6872
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V001-6872
  • 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 V001-6872 available by request