8012-9609 Screening compound: methyl 2-[(5-chloro-2-methoxyphenyl)amino]-3,3,3-trifluoro-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)propanoate

8012-9609 Screening compound: methyl 2-[(5-chloro-2-methoxyphenyl)amino]-3,3,3-trifluoro-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)propanoate
8012-9609 Screening compound: methyl 2-[(5-chloro-2-methoxyphenyl)amino]-3,3,3-trifluoro-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-9609
methyl 2-[(5-chloro-2-methoxyphenyl)amino]-3,3,3-trifluoro-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)propanoate

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

8012-9609

Molecular Formula

C19H16ClF6N3O5 (C19 H16 ClF6 N3 O5)

Compound Name

methyl 2-[(5-chloro-2-methoxyphenyl)amino]-3,3,3-trifluoro-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)propanoate

IUPAC name

methyl 2-[(5-chloro-2-methoxyphenyl)amino]-333-trifluoro-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)propanoate

SMILES

COC(C(C(F)(F)F)(NC(Nc(cc1)ccc1OC(F)(F)F)=O)Nc(cc(cc1)Cl)c1OC)=O

InChI

InChI=1S/C19H16ClF6N3O5/c1-32-14-8-3-10(20)9-13(14)28-17(15(30)33-2,18(21,22)23)29-16(31)27-11-4-6-12(7-5-11)34-19(24,25)26/h3-9,28H,1-2H3,(H2,27,29,31)/t17-/m0/s1

InChI Key

FETWTFSLDOIBAQ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD03308335

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.8

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.954

Distribution Coefficient, logD

5.941

Water Solubility, LogSw

-6.23

Polar Surface Area

76.782

Acid Dissociation Constant (pKa)

8.90

Base Dissociation Constant (pKb)

2.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.30

8012-9609 in Drug Discovery

Included in Screening Libraries

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

Opportunistic Pathogens of Immunocompromised Hosts Annotated Library (1773 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8012-9609 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-9609?
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What is the minimum amount of 8012-9609 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-9609
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-9609
  • 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 8012-9609 available by request