S954-5168 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(1-cyclopentyl-4-piperidyl)tetrahydro-1H-pyrrole-3-carboxamide

S954-5168 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(1-cyclopentyl-4-piperidyl)tetrahydro-1H-pyrrole-3-carboxamide
S954-5168 Screening compound: (3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(1-cyclopentyl-4-piperidyl)tetrahydro-1H-pyrrole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S954-5168
(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(1-cyclopentyl-4-piperidyl)tetrahydro-1H-pyrrole-3-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

S954-5168

Molecular Formula

C23H29F3N4O (C23 H29 F3 N4 O)

Compound Name

(3S,4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(1-cyclopentyl-4-piperidyl)tetrahydro-1H-pyrrole-3-carboxamide

IUPAC name

(3S4S)-1-[4-cyano-3-(trifluoromethyl)phenyl]-4-(1-cyclopentylpiperidin-4-yl)pyrrolidine-3-carboxamide

SMILES

NC([C@@H](CN(C1)c(cc2)cc(C(F)(F)F)c2C#N)[C@H]1C(CC1)CCN1C1CCCC1)=O

InChI

InChI=1S/C23H29F3N4O/c24-23(25,26)21-11-18(6-5-16(21)12-27)30-13-19(20(14-30)22(28)31)15-7-9-29(10-8-15)17-3-1-2-4-17/h5-6,11,15,17,19-20H,1-4,7-10,13-14H2,(H2,28,31)/t19-,20+/m0/s1

InChI Key

ZNFUXTVTHJNODC-VQTJNVASSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.093

Distribution Coefficient, logD

1.387

Water Solubility, LogSw

-3.30

Polar Surface Area

58.419

Acid Dissociation Constant (pKa)

14.38

Base Dissociation Constant (pKb)

9.10

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.22

S954-5168 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Androgen Receptor Antagonists Library (4240 compounds)

CNS Targets (44014 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Male
  • Skin
  • Endocrine
  • Nervous system
  • Nervous system
Targets:
  • Nuclear receptors
  • GPCR
  • Ion Channels
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S954-5168 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S954-5168?
Check Price and Availability of S954-5168, 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 S954-5168 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S954-5168
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S954-5168
  • 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 S954-5168 available by request