7591-0946 Screening compound: methyl 1-benzyl-4-(4-tert-butylbenzamido)-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

7591-0946 Screening compound: methyl 1-benzyl-4-(4-tert-butylbenzamido)-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
7591-0946 Screening compound: methyl 1-benzyl-4-(4-tert-butylbenzamido)-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 7591-0946
methyl 1-benzyl-4-(4-tert-butylbenzamido)-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

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

7591-0946

Molecular Formula

C26H27F3N2O4 (C26 H27 F3 N2 O4)

Compound Name

methyl 1-benzyl-4-(4-tert-butylbenzamido)-2-methyl-5-oxo-4-(trifluoromethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate

IUPAC name

methyl 1-benzyl-4-(4-tert-butylbenzamido)-2-methyl-5-oxo-4-(trifluoromethyl)-45-dihydro-1H-pyrrole-3-carboxylate

SMILES

CC(C)(C)c(cc1)ccc1C(NC(C(F)(F)F)(C(C(OC)=O)=C(C)N1Cc2ccccc2)C1=O)=O

InChI

InChI=1S/C26H27F3N2O4/c1-16-20(22(33)35-5)25(26(27,28)29,23(34)31(16)15-17-9-7-6-8-10-17)30-21(32)18-11-13-19(14-12-18)24(2,3)4/h6-14H,15H2,1-5H3,(H,30,32)/t25-/m0/s1

InChI Key

DZEOWXKJDSUSTM-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14712887

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.473

Distribution Coefficient, logD

1.623

Water Solubility, LogSw

-5.46

Polar Surface Area

62.147

Acid Dissociation Constant (pKa)

3.55

Base Dissociation Constant (pKb)

-5.54

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.60

7591-0946 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 7591-0946 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 7591-0946?
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What is the minimum amount of 7591-0946 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 7591-0946
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 7591-0946
  • 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 7591-0946 available by request