1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

C75H91F12N11O11 — CID 158491211

About 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (PubChem CID 158491211) has the molecular formula C75H91F12N11O11 and a molecular weight of 1550.59 g/mol. Its IUPAC name is 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
• PubChem CID: 158491211
• Molecular Formula: C75H91F12N11O11
• Molecular Weight: 1550.59 g/mol
• Exact Mass: 1549.67
• IUPAC Name: 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
• SMILES: CCCCOc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)ccc1OC.CN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1cccnc1N1CCC(O)C1)CC2.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2C(C)CN3C)ccc1OCCOC(F)(F)F.[H][H]
• InChI: InChI=1S/C26H29F6N3O5.C26H32F3N3O4.C23H28F3N5O2.H2/c1-16-15-33(2)24(21-7-5-18(35(16)21)22(36)25(27,28)29)8-10-34(11-9-24)23(37)17-4-6-19(20(14-17)38-3)39-12-13-40-26(30,31)32;1-4-5-16-36-21-17-18(6-8-20(21)35-3)24(34)31-12-10-25(11-13-31)22-9-7-19(23(33)26(27,28)29)32(22)15-14-30(25)2;1-28-13-14-31-18(4-5-19(31)23(24,25)26)22(28)7-11-29(12-8-22)21(33)17-3-2-9-27-20(17)30-10-6-16(32)15-30;/h4-7,14,16H,8-13,15H2,1-3H3;6-9,17H,4-5,10-16H2,1-3H3;2-5,9,16,32H,6-8,10-15H2,1H3;1H
• InChIKey: HISIHTSQVYWGLY-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 202.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1550.59
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The IUPAC name of 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (CID 158491211) is 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

What is the SMILES notation for 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The canonical SMILES for 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is CCCCOc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)ccc1OC.CN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1cccnc1N1CCC(O)C1)CC2.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2C(C)CN3C)ccc1OCCOC(F)(F)F.[H][H].

What is the InChIKey of 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The InChIKey is HISIHTSQVYWGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6N3O5.C26H32F3N3O4.C23H28F3N5O2.H2/c1-16-15-33(2)24(21-7-5-18(35(16)21)22(36)25(27,28)29)8-10-34(11-9-24)23(37)17-4-6-19(20(14-17)38-3)39-12-13-40-26(30,31)32;1-4-5-16-36-21-17-18(6-8-20(21)35-3)24(34)31-12-10-25(11-13-31)22-9-7-19(23(33)26(27,28)29)32(22)15-14-30(25)2;1-28-13-14-31-18(4-5-19(31)23(24,25)26)22(28)7-11-29(12-8-22)21(33)17-3-2-9-27-20(17)30-10-6-16(32)15-30;/h4-7,14,16H,8-13,15H2,1-3H3;6-9,17H,4-5,10-16H2,1-3H3;2-5,9,16,32H,6-8,10-15H2,1H3;1H.

What are the key properties of 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone has a molecular weight of 1550.59 g/mol, XLogP of 12.09, 16 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1'-(3-butoxy-4-methoxybenzoyl)-2-methylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;[2-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;molecular hydrogen;2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-2,4-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is sourced from PubChem (CID 158491211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).