[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen

C76H100F9N9O11 — CID 158917921

About [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen

[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen (PubChem CID 158917921) has the molecular formula C76H100F9N9O11 and a molecular weight of 1486.67 g/mol. Its IUPAC name is [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen.

Molecular Properties

• Compound Name: [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen
• PubChem CID: 158917921
• Molecular Formula: C76H100F9N9O11
• Molecular Weight: 1486.67 g/mol
• Exact Mass: 1485.74
• IUPAC Name: [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen
• SMILES: CCC(=O)N1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(OC)c1)CC2.COCCN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(CO)c1)CC2.COc1cc(C(=O)N2CCC3(CC2)NCCn2c(C(F)(F)F)ccc23)ccc1C(C)(C)CO.[H][H].[H][H]
• InChI: InChI=1S/C26H34F3N3O4.C26H32F3N3O4.C24H30F3N3O3.2H2/c1-18(2)36-21-5-4-19(16-20(21)17-33)24(34)30-10-8-25(9-11-30)22-6-7-23(26(27,28)29)32(22)13-12-31(25)14-15-35-3;1-5-23(33)32-15-14-31-21(8-9-22(31)26(27,28)29)25(32)10-12-30(13-11-25)24(34)18-6-7-19(36-17(2)3)20(16-18)35-4;1-22(2,15-31)17-5-4-16(14-18(17)33-3)21(32)29-11-8-23(9-12-29)19-6-7-20(24(25,26)27)30(19)13-10-28-23;;/h4-7,16,18,33H,8-15,17H2,1-3H3;6-9,16-17H,5,10-15H2,1-4H3;4-7,14,28,31H,8-13,15H2,1-3H3;2*1H
• InChIKey: JHLTWPOTYKWQMD-UHFFFAOYSA-N
• XLogP: 12.58
• TPSA: 197.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1486.67
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen?

The IUPAC name of [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen (CID 158917921) is [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen.

What is the SMILES notation for [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen?

The canonical SMILES for [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen is CCC(=O)N1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(OC)c1)CC2.COCCN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(CO)c1)CC2.COc1cc(C(=O)N2CCC3(CC2)NCCn2c(C(F)(F)F)ccc23)ccc1C(C)(C)CO.[H][H].[H][H].

What is the InChIKey of [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen?

The InChIKey is JHLTWPOTYKWQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O4.C26H32F3N3O4.C24H30F3N3O3.2H2/c1-18(2)36-21-5-4-19(16-20(21)17-33)24(34)30-10-8-25(9-11-30)22-6-7-23(26(27,28)29)32(22)13-12-31(25)14-15-35-3;1-5-23(33)32-15-14-31-21(8-9-22(31)26(27,28)29)25(32)10-12-30(13-11-25)24(34)18-6-7-19(36-17(2)3)20(16-18)35-4;1-22(2,15-31)17-5-4-16(14-18(17)33-3)21(32)29-11-8-23(9-12-29)19-6-7-20(24(25,26)27)30(19)13-10-28-23;;/h4-7,16,18,33H,8-15,17H2,1-3H3;6-9,16-17H,5,10-15H2,1-4H3;4-7,14,28,31H,8-13,15H2,1-3H3;2*1H.

What are the key properties of [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen?

[4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen has a molecular weight of 1486.67 g/mol, XLogP of 12.58, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenyl]-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[3-(hydroxymethyl)-4-propan-2-yloxyphenyl]-[2-(2-methoxyethyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;1-[1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]propan-1-one;molecular hydrogen is sourced from PubChem (CID 158917921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).