D216-0151 Screening compound: 1-(5-{[4-(azepane-1-carbonyl)phenyl]amino}-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazol-4-yl)ethan-1-one

D216-0151 Screening compound: 1-(5-{[4-(azepane-1-carbonyl)phenyl]amino}-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazol-4-yl)ethan-1-one
D216-0151 Screening compound: 1-(5-{[4-(azepane-1-carbonyl)phenyl]amino}-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazol-4-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D216-0151
1-(5-{[4-(azepane-1-carbonyl)phenyl]amino}-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazol-4-yl)ethan-1-one

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

D216-0151

Molecular Formula

C24H24F3N5O3 (C24 H24 F3 N5 O3)

Compound Name

1-(5-{[4-(azepane-1-carbonyl)phenyl]amino}-2-[4-(trifluoromethoxy)phenyl]-2H-1,2,3-triazol-4-yl)ethan-1-one

IUPAC name

1-(5-{[4-(azepane-1-carbonyl)phenyl]amino}-2-[4-(trifluoromethoxy)phenyl]-2H-123-triazol-4-yl)ethan-1-one

SMILES

CC(c1nn(-c(cc2)ccc2OC(F)(F)F)nc1Nc(cc1)ccc1C(N1CCCCCC1)=O)=O

InChI

InChI=1S/C24H24F3N5O3/c1-16(33)21-22(30-32(29-21)19-10-12-20(13-11-19)35-24(25,26)27)28-18-8-6-17(7-9-18)23(34)31-14-4-2-3-5-15-31/h6-13H,2-5,14-15H2,1H3,(H,28,30)

InChI Key

VOFXDQVFWYEONQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14814266

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

487.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.587

Distribution Coefficient, logD

4.587

Water Solubility, LogSw

-4.27

Polar Surface Area

71.637

Acid Dissociation Constant (pKa)

14.81

Base Dissociation Constant (pKb)

-0.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

D216-0151 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 D216-0151 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D216-0151?
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What is the minimum amount of D216-0151 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D216-0151
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D216-0151
  • 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 D216-0151 available by request