chempirical

2-[(3-Endo)-3-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-6-benzothiazolecarboxylic acid

C29H25F4N3O5SCAS 1383816-29-2603.59 g/mol

Open in Covalent MOL file
OHOFNNOOFFFNOS
Alkyl halideAryl halideCarboxylic acidEtherTertiary amine

Properties

Molecular formula
C29H25F4N3O5S
Molar mass
603.59 g/mol
Exact mass
603.1451 Da
logP
7.28Crippen estimate
Polar surface area
97.9 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
8
Stereocentres
R, S, rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
1383816-29-2
SMILES
O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
InChIKey
VYLOOGHLKSNNEK-PIIMJCKONA-N
InChI
InChI=1/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+

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Names and synonyms

3 names
  • 6-Benzothiazolecarboxylic acid, 2-[(3-endo)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-
  • Tropifexor
  • LJN 452

Work with 2-[(3-Endo)-3-[[5-Cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-4-isoxazolyl]methoxy]-8-azabicyclo[3.2.1]oct-8-yl]-4-fluoro-6-benzothiazolecarboxylic acid

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Similar compounds

Cilofexor1418274-28-833 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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