S823-3042 Screening compound: N-{1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}cyclobutanecarboxamide

S823-3042 Screening compound: N-{1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}cyclobutanecarboxamide
S823-3042 Screening compound: N-{1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}cyclobutanecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S823-3042
N-{1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}cyclobutanecarboxamide

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

S823-3042

Molecular Formula

C17H22ClFN2O2 (C17 H22 ClFN2 O2)

Compound Name

N-{1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl}cyclobutanecarboxamide

IUPAC name

N-[(3S4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide

SMILES

OC[C@@H](CN(Cc(cc1)cc(Cl)c1F)C1)[C@H]1NC(C1CCC1)=O

InChI

InChI=1S/C17H22ClFN2O2/c18-14-6-11(4-5-15(14)19)7-21-8-13(10-22)16(9-21)20-17(23)12-2-1-3-12/h4-6,12-13,16,22H,1-3,7-10H2,(H,20,23)/t13-,16+/m0/s1

InChI Key

LGACDOKWLWUYLF-XJKSGUPXSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

340.83

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.142

Distribution Coefficient, logD

-0.357

Water Solubility, LogSw

-2.57

Polar Surface Area

46.179

Acid Dissociation Constant (pKa)

15.23

Base Dissociation Constant (pKb)

8.88

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

58.82

S823-3042 in Drug Discovery

Included in Screening Libraries

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with S823-3042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S823-3042?
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What is the minimum amount of S823-3042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S823-3042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S823-3042
  • 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 S823-3042 available by request