F454-0081 Screening compound: 7,7-dimethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

F454-0081 Screening compound: 7,7-dimethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile
F454-0081 Screening compound: 7,7-dimethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound F454-0081
7,7-dimethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

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

F454-0081

Molecular Formula

C19H15F3N2O2 (C19 H15 F3 N2 O2)

Compound Name

7,7-dimethyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

77-dimethyl-25-dioxo-1-[3-(trifluoromethyl)phenyl]-125678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)(C1)CC(N(c2cccc(C(F)(F)F)c2)C(C(C#N)=C2)=O)=C2C1=O

InChI

InChI=1S/C19H15F3N2O2/c1-18(2)8-15-14(16(25)9-18)6-11(10-23)17(26)24(15)13-5-3-4-12(7-13)19(20,21)22/h3-7H,8-9H2,1-2H3

InChI Key

STENQTBSRPQHFT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14954861

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.124

Distribution Coefficient, logD

3.124

Water Solubility, LogSw

-3.31

Polar Surface Area

45.636

Acid Dissociation Constant (pKa)

24.31

Base Dissociation Constant (pKb)

-5.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

F454-0081 in Drug Discovery

Included in Screening Libraries

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with F454-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F454-0081?
Check Price and Availability of F454-0081, 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 F454-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F454-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F454-0081
  • 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 F454-0081 available by request