(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

C70H79F12N9O12S2 — CID 160616210

About (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (PubChem CID 160616210) has the molecular formula C70H79F12N9O12S2 and a molecular weight of 1530.56 g/mol. Its IUPAC name is (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

Molecular Properties

• Compound Name: (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
• PubChem CID: 160616210
• Molecular Formula: C70H79F12N9O12S2
• Molecular Weight: 1530.56 g/mol
• Exact Mass: 1529.51
• IUPAC Name: (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
• SMILES: CN1CCn2c(C(=O)C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CC2.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)ccc1OCC(C)C.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1S(C)(=O)=O
• InChI: InChI=1S/C26H32F3N3O4.C22H21F6N3O5S.C22H26F3N3O3S/c1-17(2)16-36-20-7-5-18(15-21(20)35-4)24(34)31-11-9-25(10-12-31)22-8-6-19(23(33)26(27,28)29)32(22)14-13-30(25)3;1-29-12-13-31-16(18(32)21(23,24)25)6-7-17(31)20(29)8-10-30(11-9-20)19(33)14-2-4-15(5-3-14)36-37(34,35)22(26,27)28;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/h5-8,15,17H,9-14,16H2,1-4H3;2-7H,8-13H2,1H3;4-7,14H,8-13H2,1-3H3
• InChIKey: RGCYEOYOSXRFEC-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 215.55 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1530.56
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The IUPAC name of (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (CID 160616210) is (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

What is the SMILES notation for (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The canonical SMILES for (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is CN1CCn2c(C(=O)C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1)CC2.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)ccc1OCC(C)C.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1S(C)(=O)=O.

What is the InChIKey of (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The InChIKey is RGCYEOYOSXRFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O4.C22H21F6N3O5S.C22H26F3N3O3S/c1-17(2)16-36-20-7-5-18(15-21(20)35-4)24(34)31-11-9-25(10-12-31)22-8-6-19(23(33)26(27,28)29)32(22)14-13-30(25)3;1-29-12-13-31-16(18(32)21(23,24)25)6-7-17(31)20(29)8-10-30(11-9-20)19(33)14-2-4-15(5-3-14)36-37(34,35)22(26,27)28;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/h5-8,15,17H,9-14,16H2,1-4H3;2-7H,8-13H2,1H3;4-7,14H,8-13H2,1-3H3.

What are the key properties of (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

(3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone has a molecular weight of 1530.56 g/mol, XLogP of 11.19, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methyl-4-methylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-[2-methyl-6-(2,2,2-trifluoroacetyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]phenyl] trifluoromethanesulfonate;2,2,2-trifluoro-1-[1'-[3-methoxy-4-(2-methylpropoxy)benzoyl]-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is sourced from PubChem (CID 160616210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).