K953-0441 Screening compound: benzyl 2-{[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate

K953-0441 Screening compound: benzyl 2-{[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate
K953-0441 Screening compound: benzyl 2-{[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K953-0441
benzyl 2-{[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate

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

K953-0441

Molecular Formula

C20H18ClF3N2O3 (C20 H18 ClF3 N2 O3)

Compound Name

benzyl 2-{[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate

IUPAC name

benzyl 2-{[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}pyrrolidine-1-carboxylate

SMILES

O=C(C(CCC1)N1C(OCc1ccccc1)=O)Nc(cc1)cc(C(F)(F)F)c1Cl

InChI

InChI=1S/C20H18ClF3N2O3/c21-16-9-8-14(11-15(16)20(22,23)24)25-18(27)17-7-4-10-26(17)19(28)29-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,25,27)/t17-/m0/s1

InChI Key

BUEOTMXUHWGOEC-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD15115471

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.82

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.938

Distribution Coefficient, logD

4.855

Water Solubility, LogSw

-5.11

Polar Surface Area

46.466

Acid Dissociation Constant (pKa)

8.08

Base Dissociation Constant (pKb)

-1.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

K953-0441 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Serine Proteases Inhibitors Library (32732 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with K953-0441 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K953-0441?
Check Price and Availability of K953-0441, 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 K953-0441 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K953-0441
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K953-0441
  • 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 K953-0441 available by request