4618-0171 Screening compound: 5-(4-fluorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one

4618-0171 Screening compound: 5-(4-fluorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one
4618-0171 Screening compound: 5-(4-fluorobenzoyl)-4-hydroxy-6-[5-(2-nitrophenyl)furan-2-yl]-4-(trifluoromethyl)-1,3-diazinan-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4618-0171
5-(4-fluorobenzoyl)-4-hydroxy-6-[5-(2-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

4618-0171

Molecular Formula

C22H15F4N3O6 (C22 H15 F4 N3 O6)

Compound Name

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

IUPAC name

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

SMILES

[O-][N+](c(cccc1)c1-c1ccc(C(C(C(C(F)(F)F)(N2)O)C(c(cc3)ccc3F)=O)NC2=O)o1)=O

InChI

InChI=1S/C22H15F4N3O6/c23-12-7-5-11(6-8-12)19(30)17-18(27-20(31)28-21(17,32)22(24,25)26)16-10-9-15(35-16)13-3-1-2-4-14(13)29(33)34/h1-10,17-18,32H,(H2,27,28,31)

InChI Key

GGFOEEAMEYXTMC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03298956

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.37

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

3.540

Distribution Coefficient, logD

3.539

Water Solubility, LogSw

-3.75

Polar Surface Area

108.102

Acid Dissociation Constant (pKa)

10.54

Base Dissociation Constant (pKb)

-4.66

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

18.20

4618-0171 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 4618-0171 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4618-0171?
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What is the minimum amount of 4618-0171 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4618-0171
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4618-0171
  • 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 4618-0171 available by request