1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide

2.1.2 InChI

InChI=1S/C17H17F3N2O/c1-11(16(21)23)22-10-12-2-4-13(5-3-12)14-6-8-15(9-7-14)17(18,19)20/h2-9,11,22H,10H2,1H3,(H2,21,23)/t11-/m0/s1

2.1.3 InChI Key

XCUXYNYVUMLDKH-NSHDSACASA-N

2.2 Other Identifiers

2.2.1 UNII

PCH79KLX33

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1894207-44-3

2. Kds2010

3. Tisolagilina

4. Tisolagiline [inn]

5. Pch79klx33

6. Chembl5314546

7. Schembl19479108

8. Xcuxynyvumldkh-nshdsacasa-n

9. Ex-a8415

10. Da-64729

11. Hy-127109

12. Cs-0093137

13. (2s)-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylamino]propanamide

14. (2s)-2-[[[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]amino]propanamide

15. Propanamide, 2-[[[4'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]methyl]amino]-, (2s)-

2.4 Create Date

2018-01-29

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₇F₃N₂O
Molecular Weight	322.32 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	55.1
Heavy Atom Count	23
Formal Charge	0
Complexity	384
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Tisolagiline