V002-6491 Screening compound: 3-methyl-1-(4-{[4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)but-2-en-1-one

V002-6491 Screening compound: 3-methyl-1-(4-{[4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)but-2-en-1-one
V002-6491 Screening compound: 3-methyl-1-(4-{[4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)but-2-en-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V002-6491
3-methyl-1-(4-{[4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)but-2-en-1-one

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

V002-6491

Molecular Formula

C18H22F3NO (C18 H22 F3 NO)

Compound Name

3-methyl-1-(4-{[4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)but-2-en-1-one

IUPAC name

3-methyl-1-(4-{[4-(trifluoromethyl)phenyl]methyl}piperidin-1-yl)but-2-en-1-one

SMILES

CC(C)=CC(N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1)=O

InChI

InChI=1S/C18H22F3NO/c1-13(2)11-17(23)22-9-7-15(8-10-22)12-14-3-5-16(6-4-14)18(19,20)21/h3-6,11,15H,7-10,12H2,1-2H3

InChI Key

HAXSUTKMEODQFZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19948732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

325.37

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

4.813

Distribution Coefficient, logD

4.813

Water Solubility, LogSw

-4.66

Polar Surface Area

16.359

Acid Dissociation Constant (pKa)

25.45

Base Dissociation Constant (pKb)

3.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

V002-6491 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V002-6491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V002-6491?
Check Price and Availability of V002-6491, 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 V002-6491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V002-6491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V002-6491
  • 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 V002-6491 available by request