S517-0542 Screening compound: 1-(2,5-difluorobenzoyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

S517-0542 Screening compound: 1-(2,5-difluorobenzoyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine
S517-0542 Screening compound: 1-(2,5-difluorobenzoyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S517-0542
1-(2,5-difluorobenzoyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}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

S517-0542

Molecular Formula

C18H22F2N4O (C18 H22 F2 N4 O)

Compound Name

1-(2,5-difluorobenzoyl)-4-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}piperidine

IUPAC name

1-(25-difluorobenzoyl)-4-{[4-(propan-2-yl)-4H-124-triazol-3-yl]methyl}piperidine

SMILES

CC(C)n1c(CC(CC2)CCN2C(c(cc(cc2)F)c2F)=O)nnc1

InChI

InChI=1S/C18H22F2N4O/c1-12(2)24-11-21-22-17(24)9-13-5-7-23(8-6-13)18(25)15-10-14(19)3-4-16(15)20/h3-4,10-13H,5-9H2,1-2H3

InChI Key

VSZXIEWDYBAXST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31985352

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

348.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.770

Distribution Coefficient, logD

2.757

Water Solubility, LogSw

-3.12

Polar Surface Area

43.010

Acid Dissociation Constant (pKa)

18.76

Base Dissociation Constant (pKb)

5.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

S517-0542 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S517-0542 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S517-0542?
Check Price and Availability of S517-0542, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S517-0542 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S517-0542
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S517-0542
  • 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 S517-0542 available by request