8016-9996 Screening compound: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3,4,5-trimethoxybenzoyl)piperazine

8016-9996 Screening compound: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3,4,5-trimethoxybenzoyl)piperazine
8016-9996 Screening compound: 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3,4,5-trimethoxybenzoyl)piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-9996
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3,4,5-trimethoxybenzoyl)piperazine

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

8016-9996

Molecular Formula

C20H21ClF3N3O4 (C20 H21 ClF3 N3 O4)

Compound Name

1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(3,4,5-trimethoxybenzoyl)piperazine

IUPAC name

1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(345-trimethoxybenzoyl)piperazine

SMILES

COc1cc(C(N(CC2)CCN2c(ncc(C(F)(F)F)c2)c2Cl)=O)cc(OC)c1OC

InChI

InChI=1S/C20H21ClF3N3O4/c1-29-15-8-12(9-16(30-2)17(15)31-3)19(28)27-6-4-26(5-7-27)18-14(21)10-13(11-25-18)20(22,23)24/h8-11H,4-7H2,1-3H3

InChI Key

YNFVVRDAHSEKTE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01474637

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.85

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.322

Distribution Coefficient, logD

3.322

Water Solubility, LogSw

-3.61

Polar Surface Area

52.195

Acid Dissociation Constant (pKa)

24.69

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

8016-9996 in Drug Discovery

Included in Screening Libraries

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

SmartTM Library (51161 compounds)

Epigenetics Focused Set (26518 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8016-9996 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-9996?
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What is the minimum amount of 8016-9996 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-9996
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-9996
  • 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 8016-9996 available by request