J006-0657 Screening compound: 4-[1-({4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

J006-0657 Screening compound: 4-[1-({4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
J006-0657 Screening compound: 4-[1-({4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole alternative view

Chemical Structure Depiction of ChemDiv screening compound J006-0657
4-[1-({4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

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

J006-0657

Molecular Formula

C20H25F3N2O3 (C20 H25 F3 N2 O3)

Compound Name

4-[1-({4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]phenyl}methyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

IUPAC name

4-[1-({4-methoxy-3-[(222-trifluoroethoxy)methyl]phenyl}methyl)pyrrolidin-2-yl]-35-dimethyl-12-oxazole

SMILES

Cc1noc(C)c1C1N(Cc(cc2)cc(COCC(F)(F)F)c2OC)CCC1

InChI

InChI=1S/C20H25F3N2O3/c1-13-19(14(2)28-24-13)17-5-4-8-25(17)10-15-6-7-18(26-3)16(9-15)11-27-12-20(21,22)23/h6-7,9,17H,4-5,8,10-12H2,1-3H3/t17-/m0/s1

InChI Key

WFKGYICBLHYHKJ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD27215524

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.43

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.517

Distribution Coefficient, logD

1.522

Water Solubility, LogSw

-3.59

Polar Surface Area

42.028

Acid Dissociation Constant (pKa)

20.75

Base Dissociation Constant (pKb)

9.39

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.00

J006-0657 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with J006-0657 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J006-0657?
Check Price and Availability of J006-0657, 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 J006-0657 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J006-0657
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J006-0657
  • 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 J006-0657 available by request