8007-0644 Screening compound: ethyl 2-(butyrylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate

8007-0644 Screening compound: ethyl 2-(butyrylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate
8007-0644 Screening compound: ethyl 2-(butyrylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8007-0644
ethyl 2-(butyrylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate

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

8007-0644

Molecular Formula

C16H17ClF6N2O3 (C16 H17 ClF6 N2 O3)

Compound Name

ethyl 2-(butyrylamino)-2-[4-chloro-2-(trifluoromethyl)anilino]-3,3,3-trifluoropropanoate

IUPAC name

ethyl 2-butanamido-2-{[4-chloro-2-(trifluoromethyl)phenyl]amino}-333-trifluoropropanoate

SMILES

CCCC(NC(C(F)(F)F)(C(OCC)=O)Nc(cc1)c(C(F)(F)F)cc1Cl)=O

InChI

InChI=1S/C16H17ClF6N2O3/c1-3-5-12(26)25-14(16(21,22)23,13(27)28-4-2)24-11-7-6-9(17)8-10(11)15(18,19)20/h6-8,24H,3-5H2,1-2H3,(H,25,26)/t14-/m0/s1

InChI Key

WJBRWKBDYGQBHX-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD00828125

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.77

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.005

Distribution Coefficient, logD

4.753

Water Solubility, LogSw

-4.92

Polar Surface Area

53.641

Acid Dissociation Constant (pKa)

7.51

Base Dissociation Constant (pKb)

-4.78

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

8007-0644 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 8007-0644 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8007-0644?
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What is the minimum amount of 8007-0644 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8007-0644
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8007-0644
  • 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 8007-0644 available by request