5542-0050 Screening compound: 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide

5542-0050 Screening compound: 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
5542-0050 Screening compound: 2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5542-0050
2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide

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

5542-0050

Molecular Formula

C26H18ClF4N3O3S2 (C26 H18 ClF4 N3 O3 S2)

Compound Name

2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide

IUPAC name

2-{[4-(2-chlorophenyl)-3-cyano-6-hydroxy-5-(thiophene-2-carbonyl)-6-(trifluoromethyl)-1456-tetrahydropyridin-2-yl]sulfanyl}-N-(4-fluorophenyl)acetamide

SMILES

N#CC(C(C(C(C(F)(F)F)(N1)O)C(c2cccs2)=O)c(cccc2)c2Cl)=C1SCC(Nc(cc1)ccc1F)=O

InChI

InChI=1S/C26H18ClF4N3O3S2/c27-18-5-2-1-4-16(18)21-17(12-32)24(39-13-20(35)33-15-9-7-14(28)8-10-15)34-25(37,26(29,30)31)22(21)23(36)19-6-3-11-38-19/h1-11,21-22,34,37H,13H2,(H,33,35)

InChI Key

CMFZMNNPSJUTDI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03827575

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

596.03

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.746

Distribution Coefficient, logD

5.707

Water Solubility, LogSw

-5.58

Polar Surface Area

81.929

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

-1.35

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

19.20

References: we are preparing a list of scientific research reports with 5542-0050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5542-0050?
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What is the minimum amount of 5542-0050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5542-0050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5542-0050
  • 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 5542-0050 available by request