C097-0147 Screening compound: N-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

C097-0147 Screening compound: N-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide
C097-0147 Screening compound: N-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C097-0147
N-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1,2,3,4-tetrahydroisoquinoline-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

C097-0147

Molecular Formula

C18H15F3N2O3 (C18 H15 F3 N2 O3)

Compound Name

N-[2-(trifluoromethyl)-2H-1,3-benzodioxol-2-yl]-1,2,3,4-tetrahydroisoquinoline-2-carboxamide

IUPAC name

N-[2-(trifluoromethyl)-2H-13-benzodioxol-2-yl]-1234-tetrahydroisoquinoline-2-carboxamide

SMILES

O=C(NC1(C(F)(F)F)Oc(cccc2)c2O1)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C18H15F3N2O3/c19-17(20,21)18(25-14-7-3-4-8-15(14)26-18)22-16(24)23-10-9-12-5-1-2-6-13(12)11-23/h1-8H,9-11H2,(H,22,24)

InChI Key

MPVCVSFRWPCDTK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03620852

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.32

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.959

Distribution Coefficient, logD

3.602

Water Solubility, LogSw

-4.23

Polar Surface Area

40.461

Acid Dissociation Constant (pKa)

7.29

Base Dissociation Constant (pKb)

-4.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

C097-0147 in Drug Discovery

Included in Screening Libraries

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

Epitranscriptome Focused Small Molecule Library (20952 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • Epigenetic
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C097-0147 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C097-0147?
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What is the minimum amount of C097-0147 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C097-0147
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C097-0147
  • 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 C097-0147 available by request