S577-0939 Screening compound: N-(2-methoxyethyl)-4-phenoxy-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

S577-0939 Screening compound: N-(2-methoxyethyl)-4-phenoxy-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
S577-0939 Screening compound: N-(2-methoxyethyl)-4-phenoxy-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S577-0939
N-(2-methoxyethyl)-4-phenoxy-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-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

S577-0939

Molecular Formula

C22H25F3N2O4 (C22 H25 F3 N2 O4)

Compound Name

N-(2-methoxyethyl)-4-phenoxy-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

IUPAC name

(2R4S)-N-(2-methoxyethyl)-4-phenoxy-1-{[4-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

SMILES

COCCNC([C@@H](C1)N(Cc(cc2)ccc2OC(F)(F)F)C[C@H]1Oc1ccccc1)=O

InChI

InChI=1S/C22H25F3N2O4/c1-29-12-11-26-21(28)20-13-19(30-17-5-3-2-4-6-17)15-27(20)14-16-7-9-18(10-8-16)31-22(23,24)25/h2-10,19-20H,11-15H2,1H3,(H,26,28)/t19-,20-/m1/s1

InChI Key

LSGQTCNRUUJOCP-WOJBJXKFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.045

Distribution Coefficient, logD

4.045

Water Solubility, LogSw

-4.16

Polar Surface Area

49.197

Acid Dissociation Constant (pKa)

13.12

Base Dissociation Constant (pKb)

3.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

S577-0939 in Drug Discovery

Included in Screening Libraries

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

Natural-Product-Based Library (3730 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S577-0939 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S577-0939?
Check Price and Availability of S577-0939, 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 S577-0939 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S577-0939
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S577-0939
  • 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 S577-0939 available by request