4770-1645 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

4770-1645 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
4770-1645 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 4770-1645
1-[(2H-1,3-benzodioxol-5-yl)methyl]-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

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

4770-1645

Molecular Formula

C20H18F6N2O3 (C20 H18 F6 N2 O3)

Compound Name

1-[(2H-1,3-benzodioxol-5-yl)methyl]-1-benzyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea

IUPAC name

1-[(2H-13-benzodioxol-5-yl)methyl]-1-benzyl-3-(111333-hexafluoro-2-methylpropan-2-yl)urea

SMILES

CC(C(F)(F)F)(C(F)(F)F)NC(N(Cc1ccccc1)Cc(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C20H18F6N2O3/c1-18(19(21,22)23,20(24,25)26)27-17(29)28(10-13-5-3-2-4-6-13)11-14-7-8-15-16(9-14)31-12-30-15/h2-9H,10-12H2,1H3,(H,27,29)

InChI Key

RQRJKOKZSFDJAQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02997191

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.914

Distribution Coefficient, logD

4.144

Water Solubility, LogSw

-4.67

Polar Surface Area

42.910

Acid Dissociation Constant (pKa)

6.71

Base Dissociation Constant (pKb)

-2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.00

4770-1645 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 4770-1645 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4770-1645?
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What is the minimum amount of 4770-1645 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4770-1645
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4770-1645
  • 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 4770-1645 available by request