3004-4873 Screening compound: 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one

3004-4873 Screening compound: 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one
3004-4873 Screening compound: 3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3004-4873
3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,12-hexahydro-5-azatetraphen-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

3004-4873

Molecular Formula

C26H22F3NO (C26 H22 F3 NO)

Compound Name

3,3-dimethyl-12-[4-(trifluoromethyl)phenyl]-1,2,3,4,5,12-hexahydro-5-azatetraphen-1-one

IUPAC name

33-dimethyl-12-[4-(trifluoromethyl)phenyl]-1234512-hexahydro-5-azatetraphen-1-one

SMILES

CC(C)(C1)CC(Nc2c(C3c4ccc(C(F)(F)F)cc4)c4ccccc4cc2)=C3C1=O

InChI

InChI=1S/C26H22F3NO/c1-25(2)13-20-24(21(31)14-25)22(16-7-10-17(11-8-16)26(27,28)29)23-18-6-4-3-5-15(18)9-12-19(23)30-20/h3-12,22,30H,13-14H2,1-2H3/t22-/m0/s1

InChI Key

MHDDOGAJIRJSFX-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD01824505

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.46

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

6.620

Distribution Coefficient, logD

6.614

Water Solubility, LogSw

-6.96

Polar Surface Area

23.998

Acid Dissociation Constant (pKa)

9.20

Base Dissociation Constant (pKb)

-1.92

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

3004-4873 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3004-4873 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3004-4873?
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What is the minimum amount of 3004-4873 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3004-4873
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3004-4873
  • 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 3004-4873 available by request