S513-0063 Screening compound: 1-methyl-7-oxo-N-{[4-(trifluoromethoxy)phenyl]methyl}azepane-2-carboxamide

S513-0063 Screening compound: 1-methyl-7-oxo-N-{[4-(trifluoromethoxy)phenyl]methyl}azepane-2-carboxamide
S513-0063 Screening compound: 1-methyl-7-oxo-N-{[4-(trifluoromethoxy)phenyl]methyl}azepane-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S513-0063
1-methyl-7-oxo-N-{[4-(trifluoromethoxy)phenyl]methyl}azepane-2-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

S513-0063

Molecular Formula

C16H19F3N2O3 (C16 H19 F3 N2 O3)

Compound Name

1-methyl-7-oxo-N-{[4-(trifluoromethoxy)phenyl]methyl}azepane-2-carboxamide

IUPAC name

1-methyl-7-oxo-N-{[4-(trifluoromethoxy)phenyl]methyl}azepane-2-carboxamide

SMILES

CN(C(CCCC1)C(NCc(cc2)ccc2OC(F)(F)F)=O)C1=O

InChI

InChI=1S/C16H19F3N2O3/c1-21-13(4-2-3-5-14(21)22)15(23)20-10-11-6-8-12(9-7-11)24-16(17,18)19/h6-9,13H,2-5,10H2,1H3,(H,20,23)/t13-/m0/s1

InChI Key

NLOIZJVXAVOUPM-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD31961287

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.33

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.221

Distribution Coefficient, logD

2.221

Water Solubility, LogSw

-2.70

Polar Surface Area

47.367

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

-0.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S513-0063 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Anti-Inflammatory Library (24602 compounds)

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Immune system
  • Nervous system

References: we are preparing a list of scientific research reports with S513-0063 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S513-0063?
Check Price and Availability of S513-0063, 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 S513-0063 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S513-0063
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S513-0063
  • 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 S513-0063 available by request