V004-8935 Screening compound: 5-[(4-cyanophenyl)methoxy]-7-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5-carboxamide

V004-8935 Screening compound: 5-[(4-cyanophenyl)methoxy]-7-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5-carboxamide
V004-8935 Screening compound: 5-[(4-cyanophenyl)methoxy]-7-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-8935
5-[(4-cyanophenyl)methoxy]-7-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5-carboxamide

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

V004-8935

Molecular Formula

C27H30F2N2O5 (C27 H30 F2 N2 O5)

Compound Name

5-[(4-cyanophenyl)methoxy]-7-[(2,4-difluorophenyl)methoxy]-N-ethyl-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5-carboxamide

IUPAC name

(3aR5R7aS)-5-[(4-cyanophenyl)methoxy]-7-[(24-difluorophenyl)methoxy]-N-ethyl-22-dimethyl-hexahydro-2H-13-benzodioxole-5-carboxamide

SMILES

CCNC([C@](C[C@H]1OC(C)(C)O[C@@H]11)(CC1OCc(ccc(F)c1)c1F)OCc(cc1)ccc1C#N)=O

InChI

InChI=1S/C27H30F2N2O5/c1-4-31-25(32)27(34-15-18-7-5-17(14-30)6-8-18)12-22(24-23(13-27)35-26(2,3)36-24)33-16-19-9-10-20(28)11-21(19)29/h5-11,22-24H,4,12-13,15-16H2,1-3H3,(H,31,32)/t22?,23-,24+,27-/m1/s1

InChI Key

JSOPPNWSHKLPQT-SGLZHPSQSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

500.54

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.365

Distribution Coefficient, logD

4.365

Water Solubility, LogSw

-4.49

Polar Surface Area

69.770

Acid Dissociation Constant (pKa)

13.53

Base Dissociation Constant (pKb)

3.90

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

48.10

V004-8935 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 V004-8935 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-8935?
Check Price and Availability of V004-8935, 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 V004-8935 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-8935
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-8935
  • 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 V004-8935 available by request