P772-0086 Screening compound: 2-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

P772-0086 Screening compound: 2-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
P772-0086 Screening compound: 2-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound P772-0086
2-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

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

P772-0086

Molecular Formula

C18H16ClF3N2S (C18 H16 ClF3 N2 S)

Compound Name

2-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

IUPAC name

2-(2-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

SMILES

FC(c1cccc(NC(N(CCC2)C2c(cccc2)c2Cl)=S)c1)(F)F

InChI

InChI=1S/C18H16ClF3N2S/c19-15-8-2-1-7-14(15)16-9-4-10-24(16)17(25)23-13-6-3-5-12(11-13)18(20,21)22/h1-3,5-8,11,16H,4,9-10H2,(H,23,25)/t16-/m0/s1

InChI Key

IJMVRWRHCYAHGQ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD27614795

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.85

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.751

Distribution Coefficient, logD

5.751

Water Solubility, LogSw

-6.31

Polar Surface Area

10.925

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

-2.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

P772-0086 in Drug Discovery

Included in Screening Libraries

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with P772-0086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P772-0086?
Check Price and Availability of P772-0086, 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 P772-0086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P772-0086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P772-0086
  • 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 P772-0086 available by request