7591-0890 Screening compound: N-[6,6-dimethyl-1-(2-methylpropyl)-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]cyclohexanecarboxamide

7591-0890 Screening compound: N-[6,6-dimethyl-1-(2-methylpropyl)-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]cyclohexanecarboxamide
7591-0890 Screening compound: N-[6,6-dimethyl-1-(2-methylpropyl)-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]cyclohexanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0890
N-[6,6-dimethyl-1-(2-methylpropyl)-2,4-dioxo-3-(trifluoromethyl)-2,3,4,5,6,7-hexahydro-1H-indol-3-yl]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

7591-0890

Molecular Formula

C22H31F3N2O3 (C22 H31 F3 N2 O3)

Compound Name

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

IUPAC name

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

SMILES

CC(C)CN(C(CC(C)(C)C1)=C(C2(C(F)(F)F)NC(C3CCCCC3)=O)C1=O)C2=O

InChI

InChI=1S/C22H31F3N2O3/c1-13(2)12-27-15-10-20(3,4)11-16(28)17(15)21(19(27)30,22(23,24)25)26-18(29)14-8-6-5-7-9-14/h13-14H,5-12H2,1-4H3,(H,26,29)/t21-/m0/s1

InChI Key

KAYDCXFNAVEMQU-NRFANRHFSA-N

MDL Number (MFCD)

MFCD04154749

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.242

Distribution Coefficient, logD

0.656

Water Solubility, LogSw

-4.14

Polar Surface Area

54.786

Acid Dissociation Constant (pKa)

3.81

Base Dissociation Constant (pKb)

-4.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

77.30

7591-0890 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 7591-0890 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0890?
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What is the minimum amount of 7591-0890 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0890
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0890
  • 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 7591-0890 available by request