4618-0165 Screening compound: 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one

4618-0165 Screening compound: 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
4618-0165 Screening compound: 5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4618-0165
5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-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

4618-0165

Molecular Formula

C22H16F3N3O6 (C22 H16 F3 N3 O6)

Compound Name

5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one

IUPAC name

5-benzoyl-4-hydroxy-6-[5-(3-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-13-diazinan-2-one

SMILES

[O-][N+](c1cccc(-c2ccc(C(C(C(C(F)(F)F)(N3)O)C(c4ccccc4)=O)NC3=O)o2)c1)=O

InChI

InChI=1S/C22H16F3N3O6/c23-22(24,25)21(31)17(19(29)12-5-2-1-3-6-12)18(26-20(30)27-21)16-10-9-15(34-16)13-7-4-8-14(11-13)28(32)33/h1-11,17-18,31H,(H2,26,27,30)

InChI Key

SWDHZKXTZGDMIV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03286447

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

475.38

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.766

Distribution Coefficient, logD

3.766

Water Solubility, LogSw

-4.08

Polar Surface Area

108.403

Acid Dissociation Constant (pKa)

10.54

Base Dissociation Constant (pKb)

-4.66

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

18.20

4618-0165 in Drug Discovery

Included in Screening Libraries

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

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4618-0165 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4618-0165?
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What is the minimum amount of 4618-0165 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4618-0165
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4618-0165
  • 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 4618-0165 available by request