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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 110429-36-2, N-methyl paroxetine, Paroxetine related compound f, Methylparoxetine, 3x658583po, (3s,4r)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine

Molecular Formula

C₂₀H₂₂FNO₃

Molecular Weight

343.4 g/mol

InChI Key

MOJZPKOBKCXNKG-YJBOKZPZSA-N

FDA UNII

3X658583PO

1 2D Structure

N-Methylparoxetine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-methylpiperidine

2.1.2 InChI

InChI=1S/C20H22FNO3/c1-22-9-8-18(14-2-4-16(21)5-3-14)15(11-22)12-23-17-6-7-19-20(10-17)25-13-24-19/h2-7,10,15,18H,8-9,11-13H2,1H3/t15-,18-/m0/s1

2.1.3 InChI Key

MOJZPKOBKCXNKG-YJBOKZPZSA-N

2.1.4 Canonical SMILES

CN1CCC(C(C1)COC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F

2.1.5 Isomeric SMILES

CN1CC[C@H]([C@@H](C1)COC2=CC3=C(C=C2)OCO3)C4=CC=C(C=C4)F

2.2 Other Identifiers

2.2.1 UNII

3X658583PO

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 110429-36-2

2. N-methyl Paroxetine

3. Paroxetine Related Compound F

4. Methylparoxetine

5. 3x658583po

6. (3s,4r)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine

7. (3s,4r)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)-1-methylpiperidine

8. (3s,4r)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-piperidine

9. Trans(-)-1-methyl-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)piperidine

10. (3s,4r)-n-methylparoxetine

11. Unii-3x658583po

12. Cpd000469181

13. Mls001424004

14. Trans-(-)-n-methylparoxetine

15. Chembl322363

16. Chebi:94536

17. Dtxsid20149243

18. Hms2051i12

19. Bcp13507

20. Zinc2586028

21. Mfcd03788781

22. Akos015851047

23. Akos015889696

24. Ccg-100867

25. Nc00117

26. (-)-trans-4-(4-fluorophenyl)-3-(3,4-methylenedioxyphenoxymethyl)-1-methylpiperidine

27. Ac-18943

28. Smr000469181

29. Cs-0165673

30. M2645

31. Paroxetine Related Compound F [usp-rs]

32. T71590

33. 429m362

34. J-002423

35. Brd-k19277754-001-01-4

36. Q27166378

37. (3s,4r)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-methylpiperidine

38. (3s,4r)-3-((benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-methylpiperidine

39. (3s,4r)-3-[(2h-1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine

40. (3s-trans)-3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methylpiperidine

41. Paroxetine Related Compound F, United States Pharmacopeia (usp) Reference Standard

42. Piperidine,3-[(1,3-benzodioxol-5-yloxy)methyl]-4-(4-fluorophenyl)-1-methyl-,(3s,4r)-

43. (3s,4r)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-methylpiperidine? (paroxetine Impurity Pound(c)

44. Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-methyl-, (3s,4r)-

45. Piperidine, 3-((1,3-benzodioxol-5-yloxy)methyl)-4-(4-fluorophenyl)-1-methyl-, (3s-trans)-

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₂FNO₃
Molecular Weight	343.4 g/mol
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	343.15837173 g/mol
Monoisotopic Mass	343.15837173 g/mol
Topological Polar Surface Area	30.9 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	429
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1