8016-0002 Screening compound: N~1~-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-1-cyclohexanecarboxamide

8016-0002 Screening compound: N~1~-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-1-cyclohexanecarboxamide
8016-0002 Screening compound: N~1~-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-1-cyclohexanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0002
N~1~-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-1-cyclohexanecarboxamide

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

8016-0002

Molecular Formula

C23H31F3N2O4 (C23 H31 F3 N2 O4)

Compound Name

N~1~-[6,6-dimethyl-2,4-dioxo-1-(tetrahydro-2-furanylmethyl)-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]-1-cyclohexanecarboxamide

IUPAC name

N-{66-dimethyl-24-dioxo-1-[(oxolan-2-yl)methyl]-3-(trifluoromethyl)-234567-hexahydro-1H-indol-3-yl}cyclohexanecarboxamide

SMILES

CC(C)(CC(N(CC1OCCC1)C1=O)=C2C1(C(F)(F)F)NC(C1CCCCC1)=O)CC2=O

InChI

InChI=1S/C23H31F3N2O4/c1-21(2)11-16-18(17(29)12-21)22(23(24,25)26,27-19(30)14-7-4-3-5-8-14)20(31)28(16)13-15-9-6-10-32-15/h14-15H,3-13H2,1-2H3,(H,27,30)

InChI Key

ZJKPUXAWBHIFRL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05259589

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

456.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.046

Distribution Coefficient, logD

-0.541

Water Solubility, LogSw

-2.99

Polar Surface Area

63.169

Acid Dissociation Constant (pKa)

3.81

Base Dissociation Constant (pKb)

-5.57

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

78.26

8016-0002 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-0002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0002?
Check Price and Availability of 8016-0002, 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 8016-0002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0002
  • 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 8016-0002 available by request