C680-0803 Screening compound: 4-benzyl-1-{7-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-yl}piperidine

C680-0803 Screening compound: 4-benzyl-1-{7-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-yl}piperidine
C680-0803 Screening compound: 4-benzyl-1-{7-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-yl}piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound C680-0803
4-benzyl-1-{7-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-yl}piperidine

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

C680-0803

Molecular Formula

C28H23ClF3N5 (C28 H23 ClF3 N5)

Compound Name

4-benzyl-1-{7-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,3]triazolo[1,5-a]quinazolin-5-yl}piperidine

IUPAC name

4-benzyl-1-{7-chloro-3-[3-(trifluoromethyl)phenyl]-[123]triazolo[15-a]quinazolin-5-yl}piperidine

SMILES

FC(c1cccc(-c(nnn2c(cc3)c4cc3Cl)c2nc4N2CCC(Cc3ccccc3)CC2)c1)(F)F

InChI

InChI=1S/C28H23ClF3N5/c29-22-9-10-24-23(17-22)26(36-13-11-19(12-14-36)15-18-5-2-1-3-6-18)33-27-25(34-35-37(24)27)20-7-4-8-21(16-20)28(30,31)32/h1-10,16-17,19H,11-15H2

InChI Key

RHMLOUSEIJURMI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782303

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.97

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

8.210

Distribution Coefficient, logD

8.210

Water Solubility, LogSw

-7.02

Polar Surface Area

35.309

Acid Dissociation Constant (pKa)

21.02

Base Dissociation Constant (pKb)

3.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C680-0803 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C680-0803 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C680-0803?
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What is the minimum amount of C680-0803 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C680-0803
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C680-0803
  • 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 C680-0803 available by request