V004-5414 Screening compound: 2-propyl-4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-1-one

V004-5414 Screening compound: 2-propyl-4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-1-one
V004-5414 Screening compound: 2-propyl-4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-5414
2-propyl-4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-1-one

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

V004-5414

Molecular Formula

C33H36F3N3O5 (C33 H36 F3 N3 O5)

Compound Name

2-propyl-4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-1-one

IUPAC name

2-propyl-4-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-3-(345-trimethoxyphenyl)-1234-tetrahydroisoquinolin-1-one

SMILES

CCCN(C(C(C(N(CC1)CCN1c1cccc(C(F)(F)F)c1)=O)c1c2cccc1)c(cc1OC)cc(OC)c1OC)C2=O

InChI

InChI=1S/C33H36F3N3O5/c1-5-13-39-29(21-18-26(42-2)30(44-4)27(19-21)43-3)28(24-11-6-7-12-25(24)31(39)40)32(41)38-16-14-37(15-17-38)23-10-8-9-22(20-23)33(34,35)36/h6-12,18-20,28-29H,5,13-17H2,1-4H3

InChI Key

NWWPYQNTVKPVDU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19975560

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

611.66

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.220

Distribution Coefficient, logD

5.220

Water Solubility, LogSw

-5.15

Polar Surface Area

58.788

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

5.96

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

39.40

V004-5414 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V004-5414 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-5414?
Check Price and Availability of V004-5414, 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 V004-5414 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-5414
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-5414
  • 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 V004-5414 available by request