3064-5118 Screening compound: 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

3064-5118 Screening compound: 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
3064-5118 Screening compound: 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 3064-5118
2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-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

3064-5118

Molecular Formula

C20H19F3N2O (C20 H19 F3 N2 O)

Compound Name

2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

277-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-145678-hexahydroquinoline-3-carbonitrile

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3c(C(F)(F)F)cccc3)C#N)=C2C1=O

InChI

InChI=1S/C20H19F3N2O/c1-11-13(10-24)17(12-6-4-5-7-14(12)20(21,22)23)18-15(25-11)8-19(2,3)9-16(18)26/h4-7,17,25H,8-9H2,1-3H3/t17-/m1/s1

InChI Key

LFZRFEDDTRUPRF-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD01873354

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

360.38

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.261

Distribution Coefficient, logD

1.360

Water Solubility, LogSw

-4.50

Polar Surface Area

40.977

Acid Dissociation Constant (pKa)

4.50

Base Dissociation Constant (pKb)

-4.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

3064-5118 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

KRAS-Targeted Library (16000 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3064-5118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3064-5118?
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What is the minimum amount of 3064-5118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3064-5118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3064-5118
  • 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 3064-5118 available by request