Y041-3136 Screening compound: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-7-yloxy}-N-[3-(trifluoromethyl)phenyl]acetamide

Y041-3136 Screening compound: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-7-yloxy}-N-[3-(trifluoromethyl)phenyl]acetamide
Y041-3136 Screening compound: 2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-7-yloxy}-N-[3-(trifluoromethyl)phenyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y041-3136
2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-7-yloxy}-N-[3-(trifluoromethyl)phenyl]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

Y041-3136

Molecular Formula

C24H23F3N2O5 (C24 H23 F3 N2 O5)

Compound Name

2-{1'-acetyl-4-oxo-3,4-dihydrospiro[1-benzopyran-2,4'-piperidin]-7-yloxy}-N-[3-(trifluoromethyl)phenyl]acetamide

IUPAC name

2-{1'-acetyl-4-oxo-34-dihydrospiro[1-benzopyran-24'-piperidin]-7-yloxy}-N-[3-(trifluoromethyl)phenyl]acetamide

SMILES

CC(N(CC1)CCC1(C1)Oc(cc(cc2)OCC(Nc3cccc(C(F)(F)F)c3)=O)c2C1=O)=O

InChI

InChI=1S/C24H23F3N2O5/c1-15(30)29-9-7-23(8-10-29)13-20(31)19-6-5-18(12-21(19)34-23)33-14-22(32)28-17-4-2-3-16(11-17)24(25,26)27/h2-6,11-12H,7-10,13-14H2,1H3,(H,28,32)

InChI Key

HVCYUOCGOUBESY-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.478

Distribution Coefficient, logD

3.477

Water Solubility, LogSw

-3.94

Polar Surface Area

66.795

Acid Dissociation Constant (pKa)

10.26

Base Dissociation Constant (pKb)

-0.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

Y041-3136 in Drug Discovery

Included in Screening Libraries

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

Antiviral HBV Library (10007 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with Y041-3136 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y041-3136?
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What is the minimum amount of Y041-3136 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y041-3136
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y041-3136
  • 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 Y041-3136 available by request