S639-0041 Screening compound: N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}-4-(trifluoromethyl)benzamide

S639-0041 Screening compound: N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}-4-(trifluoromethyl)benzamide
S639-0041 Screening compound: N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}-4-(trifluoromethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-0041
N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}-4-(trifluoromethyl)benzamide

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

S639-0041

Molecular Formula

C16H22F3N3O (C16 H22 F3 N3 O)

Compound Name

N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-methyltetrahydro-1H-pyrrol-3-yl}-4-(trifluoromethyl)benzamide

IUPAC name

N-[(3S4R)-4-[(dimethylamino)methyl]-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)benzamide

SMILES

CN(C)C[C@@H](CN(C)C1)[C@H]1NC(c1ccc(C(F)(F)F)cc1)=O

InChI

InChI=1S/C16H22F3N3O/c1-21(2)8-12-9-22(3)10-14(12)20-15(23)11-4-6-13(7-5-11)16(17,18)19/h4-7,12,14H,8-10H2,1-3H3,(H,20,23)/t12-,14-/m0/s1

InChI Key

CHBKQTFOPDPYPC-JSGCOSHPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.37

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.664

Distribution Coefficient, logD

-0.482

Water Solubility, LogSw

-2.20

Polar Surface Area

32.364

Acid Dissociation Constant (pKa)

14.07

Base Dissociation Constant (pKb)

9.54

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.25

S639-0041 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

CNS Targets (44014 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with S639-0041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-0041?
Check Price and Availability of S639-0041, 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 S639-0041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-0041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-0041
  • 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 S639-0041 available by request