CAS 43076-30-8

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Also known as: Terfenadone, 43076-30-8, 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one, Chembl205154, W5xzu6s762, 1-(4-(tert-butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one

Molecular Formula

C₃₂H₃₉NO₂

Molecular Weight

469.7 g/mol

InChI Key

YCADFOXVGUGHRV-UHFFFAOYSA-N

FDA UNII

W5XZU6S762

1 2D Structure

CAS 43076-30-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one

2.1.2 InChI

InChI=1S/C32H39NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29,35H,10,15,20-24H2,1-3H3

2.1.3 InChI Key

YCADFOXVGUGHRV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

2.2 Other Identifiers

2.2.1 UNII

W5XZU6S762

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Terfenadone

2. 43076-30-8

3. 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one

4. Chembl205154

5. W5xzu6s762

6. 1-(4-(tert-butyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one

7. 4'-tert-butyl-4-[4-(hydroxybenzhydryl)piperidino]butyrophenone

8. 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(hydroxydiphenylmethyl)piperidin-1-yl)butan-1-one

9. Einecs 256-074-1

10. 1-[4-(1,1-dimethylethyl)phenyl]-4-[4-(hydroxydiphenylmethyl)-1-piperidinyl]-1-butanone

11. 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-1-butanone

12. 1-[4-(1,1-dimethylethyl)phenyl]-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butan-1-one (terfenadone)

13. Terfenadinone

14. Unii-w5xzu6s762

15. Mls006010685

16. Schembl11364486

17. Dtxsid90195676

18. Mdl 9917

19. Vuf 4590

20. Vuf-4590

21. Bdbm50183084

22. Zinc31982451

23. 1-butanone, 1-(4-(1,1-dimethylethyl)phenyl)-4-(4-(hydroxydiphenylmethyl)-1-piperidinyl)-

24. Smr004701666

25. Terfenadine Impurity A [ep Impurity]

26. W-110981

27. 4'-tert-butyl-4-[4-(hydroxybenzhydryl)piperidino]putyrophenone

28. 4'-tert-butyl-4-[4-(hydroxydiphenylmethyl)piperidinyl]butyrophenone

29. 1-(4-(tert-butyl)phenyl)-4-(4-(hydroxydiphenylmethyl) Piperidin-1-yl)butan-1-one

30. 1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]-1-piperidyl]butan-1-one

31. 4'-tert-butyl-4-[4-(alpha-hydroxy-alpha-phenylbenzyl)piperidino]butyrophenone

32. 4-(4'-(hydroxydiphenylmethyl)piperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one

33. Terfenadine Related Compound A, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₃₉NO₂
Molecular Weight	469.7 g/mol
XLogP3	6.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	40.5
Heavy Atom Count	35
Formal Charge	0
Complexity	621
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1