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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Unii-nzw2bow35n, 929046-33-3, Nt-814, Elinzanetant [inn], Elinzanetant [usan], Nzw2bow35n

Molecular Formula

C₃₃H₃₅F₇N₄O₃

Molecular Weight

668.6 g/mol

InChI Key

DWRIJNIPBUFCQS-DQEYMECFSA-N

FDA UNII

NZW2BOW35N

1 2D Structure

Elinzanetant

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[6-[(7S,9aS)-7-(hydroxymethyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

2.1.2 InChI

InChI=1S/C33H35F7N4O3/c1-19-9-23(34)5-6-26(19)27-13-29(44-16-25-18-47-8-7-43(25)15-24(44)17-45)41-14-28(27)42(4)30(46)31(2,3)20-10-21(32(35,36)37)12-22(11-20)33(38,39)40/h5-6,9-14,24-25,45H,7-8,15-18H2,1-4H3/t24-,25-/m0/s1

2.1.3 InChI Key

DWRIJNIPBUFCQS-DQEYMECFSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC5COCCN5CC4CO

2.1.5 Isomeric SMILES

CC1=C(C=CC(=C1)F)C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4C[C@H]5COCCN5C[C@H]4CO

2.2 Other Identifiers

2.2.1 UNII

NZW2BOW35N

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Unii-nzw2bow35n

2. 929046-33-3

3. Nt-814

4. Elinzanetant [inn]

5. Elinzanetant [usan]

6. Nzw2bow35n

7. Bay3427080

8. Bay-3427080

9. 2-(3,5-bis(trifluoromethyl)phenyl)-n-(4-(4-fluoro-2-methylphenyl)-6-((7s,9as)-7-(hydroxymethyl)hexahydropyrazino(2,1-c)(1,4)oxazin-8(1h)-yl)-3-pyridinyl)-n,2-dimethylpropanamide

10. 2-[3,5-bis(trifluoromethyl)phenyl]-n-{4-(4-fluoro-2-methylphenyl)-6-[(7s,9as)-7-(hydroxymethyl)hexahydropyrazino[2,1-c][1,4]oxazin-8(1h)-yl]-3-pyridinyl}-n,2-dimethylpropanamide

11. Elinzanetant [who-dd]

12. Schembl303180

13. Chembl4802157

14. Dtxsid101337049

15. Ex-a6225

16. Who 10952

17. Hy-109171

18. Cs-0116361

19. 2-[3,5-bis(trifluoromethyl)phenyl]-n-{4-(4-fluoro-2-methylphenyl)-6-[(7s,9as)-7-(hydroxymethyl)hexahydropyrazino[2,1-c][1,4]oxazin-8(1h)-yl]pyridin-3-yl}-n,2-dimethylpropanamide

20. Benzamide, 3-(5-methyl-2-tbenzeneacetamide, N-(4-(4-fluoro-2-methylphenyl)-6-((7s,9as)-hexahydro-7-(hydroxymethyl)pyrazino(2,1-c)(1,4)oxazin-8(1h)-yl)-3-pyridinyl)-n,.alpha.,.alpha.-trimethyl-3,5-bis(trifluoromethyl)-

21. Benzamide, 3-(5-methyl-2-tbenzeneacetamide, N-(4-(4-fluoro-2-methylphenyl)-6-((7s,9as)-hexahydro-7-(hydroxymethyl)pyrazino(2,1-c)(1,4)oxazin-8(1h)-yl)-3-pyridinyl)-n,alpha,alpha-trimethyl-3,5-bis(trifluoromethyl)-

22. N-[6-[(7s,9as)-7-(hydroxymethyl)-3,4,6,7,9,9a-hexahydro-1h-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(4-fluoro-2-methylphenyl)pyridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-n,2-dimethylpropanamide

2.4 Create Date

2007-05-22

3 Chemical and Physical Properties

Molecular Formula	C₃₃H₃₅F₇N₄O₃
Molecular Weight	668.6 g/mol
XLogP3	5.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	13
Rotatable Bond Count	6
Exact Mass	668.25973813 g/mol
Monoisotopic Mass	668.25973813 g/mol
Topological Polar Surface Area	69.1 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1060
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