4023-0663 Screening compound: 2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

4023-0663 Screening compound: 2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
4023-0663 Screening compound: 2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4023-0663
2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

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

4023-0663

Molecular Formula

C25H25F3N2O2S (C25 H25 F3 N2 O2 S)

Compound Name

2,7,7-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

IUPAC name

277-trimethyl-4-(3-methylthiophen-2-yl)-5-oxo-N-[3-(trifluoromethyl)phenyl]-145678-hexahydroquinoline-3-carboxamide

SMILES

CC(C)(C1)CC(NC(C)=C(C2c3c(C)ccs3)C(Nc3cc(C(F)(F)F)ccc3)=O)=C2C1=O

InChI

InChI=1S/C25H25F3N2O2S/c1-13-8-9-33-22(13)21-19(14(2)29-17-11-24(3,4)12-18(31)20(17)21)23(32)30-16-7-5-6-15(10-16)25(26,27)28/h5-10,21,29H,11-12H2,1-4H3,(H,30,32)/t21-/m0/s1

InChI Key

NGDLOANOXGZKDD-NRFANRHFSA-N

MDL Number (MFCD)

MFCD03136941

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.757

Distribution Coefficient, logD

3.663

Water Solubility, LogSw

-5.64

Polar Surface Area

48.031

Acid Dissociation Constant (pKa)

5.31

Base Dissociation Constant (pKb)

-0.76

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

4023-0663 in Drug Discovery

Included in Screening Libraries

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 4023-0663 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4023-0663?
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What is the minimum amount of 4023-0663 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4023-0663
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4023-0663
  • 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 4023-0663 available by request