K400-01950 Screening compound: 3-methyl-N-[(5-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]benzamide

K400-01950 Screening compound: 3-methyl-N-[(5-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]benzamide
K400-01950 Screening compound: 3-methyl-N-[(5-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K400-01950
3-methyl-N-[(5-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]benzamide

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

K400-01950

Molecular Formula

C29H26F3N5O2S (C29 H26 F3 N5 O2 S)

Compound Name

3-methyl-N-[(5-{[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]benzamide

IUPAC name

3-methyl-N-[(5-{[2-oxo-2-(1234-tetrahydroquinolin-1-yl)ethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-124-triazol-3-yl)methyl]benzamide

SMILES

Cc1cccc(C(NCc(n2-c3cc(C(F)(F)F)ccc3)nnc2SCC(N(CCC2)c3c2cccc3)=O)=O)c1

InChI

InChI=1S/C29H26F3N5O2S/c1-19-7-4-9-21(15-19)27(39)33-17-25-34-35-28(37(25)23-12-5-11-22(16-23)29(30,31)32)40-18-26(38)36-14-6-10-20-8-2-3-13-24(20)36/h2-5,7-9,11-13,15-16H,6,10,14,17-18H2,1H3,(H,33,39)

InChI Key

DKERTGUBPVDJRC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088430

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.225

Distribution Coefficient, logD

5.225

Water Solubility, LogSw

-5.06

Polar Surface Area

65.431

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

1.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

References: we are preparing a list of scientific research reports with K400-01950 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K400-01950?
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What is the minimum amount of K400-01950 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K400-01950
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K400-01950
  • 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 K400-01950 available by request