K836-0235 Screening compound: 2,7,7-trimethyl-3-(piperidine-1-carbonyl)-4-[4-(trifluoromethoxy)phenyl]-1,4,5,6,7,8-hexahydroquinolin-5-one

K836-0235 Screening compound: 2,7,7-trimethyl-3-(piperidine-1-carbonyl)-4-[4-(trifluoromethoxy)phenyl]-1,4,5,6,7,8-hexahydroquinolin-5-one
K836-0235 Screening compound: 2,7,7-trimethyl-3-(piperidine-1-carbonyl)-4-[4-(trifluoromethoxy)phenyl]-1,4,5,6,7,8-hexahydroquinolin-5-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K836-0235
2,7,7-trimethyl-3-(piperidine-1-carbonyl)-4-[4-(trifluoromethoxy)phenyl]-1,4,5,6,7,8-hexahydroquinolin-5-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

K836-0235

Molecular Formula

C25H29F3N2O3 (C25 H29 F3 N2 O3)

Compound Name

2,7,7-trimethyl-3-(piperidine-1-carbonyl)-4-[4-(trifluoromethoxy)phenyl]-1,4,5,6,7,8-hexahydroquinolin-5-one

IUPAC name

277-trimethyl-3-(piperidine-1-carbonyl)-4-[4-(trifluoromethoxy)phenyl]-145678-hexahydroquinolin-5-one

SMILES

CC(C)(C1)CC(NC(C)=C(C2c(cc3)ccc3OC(F)(F)F)C(N3CCCCC3)=O)=C2C1=O

InChI

InChI=1S/C25H29F3N2O3/c1-15-20(23(32)30-11-5-4-6-12-30)21(16-7-9-17(10-8-16)33-25(26,27)28)22-18(29-15)13-24(2,3)14-19(22)31/h7-10,21,29H,4-6,11-14H2,1-3H3/t21-/m0/s1

InChI Key

LBBZDLVMHILUDD-NRFANRHFSA-N

MDL Number (MFCD)

MFCD04056798

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.51

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.976

Distribution Coefficient, logD

1.469

Water Solubility, LogSw

-4.62

Polar Surface Area

46.506

Acid Dissociation Constant (pKa)

3.89

Base Dissociation Constant (pKb)

3.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.00

K836-0235 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 K836-0235 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K836-0235?
Check Price and Availability of K836-0235, 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 K836-0235 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K836-0235
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K836-0235
  • 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 K836-0235 available by request