[3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen

C69H84F9N9O8S — CID 157322546

About [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen

[3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen (PubChem CID 157322546) has the molecular formula C69H84F9N9O8S and a molecular weight of 1370.53 g/mol. Its IUPAC name is [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
• PubChem CID: 157322546
• Molecular Formula: C69H84F9N9O8S
• Molecular Weight: 1370.53 g/mol
• Exact Mass: 1369.60
• IUPAC Name: [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen
• SMILES: CCOc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1CO.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1C1COC1.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1S(C)(=O)=O.[H][H]
• InChI: InChI=1S/C24H28F3N3O2.C23H28F3N3O3.C22H26F3N3O3S.H2/c1-16-13-17(3-4-19(16)18-14-32-15-18)22(31)29-9-7-23(8-10-29)20-5-6-21(24(25,26)27)30(20)12-11-28(23)2;1-3-32-18-14-16(4-5-17(18)15-30)21(31)28-10-8-22(9-11-28)19-6-7-20(23(24,25)26)29(19)13-12-27(22)2;1-15-14-16(4-5-17(15)32(3,30)31)20(29)27-10-8-21(9-11-27)18-6-7-19(22(23,24)25)28(18)13-12-26(21)2;/h3-6,13,18H,7-12,14-15H2,1-2H3;4-7,14,30H,3,8-13,15H2,1-2H3;4-7,14H,8-13H2,1-3H3;1H
• InChIKey: BEILTINLGDDIAA-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.53
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

The IUPAC name of [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen (CID 157322546) is [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen.

What is the SMILES notation for [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

The canonical SMILES for [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen is CCOc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1CO.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1C1COC1.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1S(C)(=O)=O.[H][H].

What is the InChIKey of [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

The InChIKey is BEILTINLGDDIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2.C23H28F3N3O3.C22H26F3N3O3S.H2/c1-16-13-17(3-4-19(16)18-14-32-15-18)22(31)29-9-7-23(8-10-29)20-5-6-21(24(25,26)27)30(20)12-11-28(23)2;1-3-32-18-14-16(4-5-17(18)15-30)21(31)28-10-8-22(9-11-28)19-6-7-20(23(24,25)26)29(19)13-12-27(22)2;1-15-14-16(4-5-17(15)32(3,30)31)20(29)27-10-8-21(9-11-27)18-6-7-19(22(23,24)25)28(18)13-12-26(21)2;/h3-6,13,18H,7-12,14-15H2,1-2H3;4-7,14,30H,3,8-13,15H2,1-2H3;4-7,14H,8-13H2,1-3H3;1H.

What are the key properties of [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen?

[3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen has a molecular weight of 1370.53 g/mol, XLogP of 11.02, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethoxy-4-(hydroxymethyl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-methyl-4-(oxetan-3-yl)phenyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen is sourced from PubChem (CID 157322546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).