T502-1381 Screening compound: 3-{[4-fluoro-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzonitrile

T502-1381 Screening compound: 3-{[4-fluoro-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzonitrile
T502-1381 Screening compound: 3-{[4-fluoro-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound T502-1381
3-{[4-fluoro-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzonitrile

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

T502-1381

Molecular Formula

C18H22FN3O (C18 H22 FN3 O)

Compound Name

3-{[4-fluoro-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzonitrile

IUPAC name

3-{[4-fluoro-4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}benzonitrile

SMILES

N#Cc1cccc(CN(CC2)CCC2(C(N2CCCC2)=O)F)c1

InChI

InChI=1S/C18H22FN3O/c19-18(17(23)22-8-1-2-9-22)6-10-21(11-7-18)14-16-5-3-4-15(12-16)13-20/h3-5,12H,1-2,6-11,14H2

InChI Key

NGQGMPYUDXYFPD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32262195

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

315.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.163

Distribution Coefficient, logD

1.027

Water Solubility, LogSw

-2.46

Polar Surface Area

38.042

Acid Dissociation Constant (pKa)

27.67

Base Dissociation Constant (pKb)

8.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.56

T502-1381 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with T502-1381 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T502-1381?
Check Price and Availability of T502-1381, 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 T502-1381 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T502-1381
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T502-1381
  • 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 T502-1381 available by request