[(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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

C101H127F13N12O13 — CID 157310861

About [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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

[(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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 157310861) has the molecular formula C101H127F13N12O13 and a molecular weight of 1964.17 g/mol. Its IUPAC name is [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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: [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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: 157310861
• Molecular Formula: C101H127F13N12O13
• Molecular Weight: 1964.17 g/mol
• Exact Mass: 1962.94
• IUPAC Name: [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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: CC1Cn2c(C(F)(F)F)ccc2C2(CCN(C(=O)c3ccc(OC(C)C)cc3F)CC2)N1.CCC(=O)N1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(OC)c1)CC2.CCOC(=O)CN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(C)c1)CC2.COc1cc(C(=O)N2CC[C@@]3(c4ccc(C(F)(F)F)n4CCN3C)[C@@H](C)C2)ccc1OC(C)C.[H][H]
• InChI: InChI=1S/C27H34F3N3O4.C26H32F3N3O4.C25H32F3N3O3.C23H27F4N3O2.H2/c1-5-36-24(34)17-32-14-15-33-22(8-9-23(33)27(28,29)30)26(32)10-12-31(13-11-26)25(35)20-6-7-21(19(4)16-20)37-18(2)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;1-16(2)34-19-7-6-18(14-20(19)33-5)23(32)30-11-10-24(17(3)15-30)21-8-9-22(25(26,27)28)31(21)13-12-29(24)4;1-14(2)32-16-4-5-17(18(24)12-16)21(31)29-10-8-22(9-11-29)19-6-7-20(23(25,26)27)30(19)13-15(3)28-22;/h6-9,16,18H,5,10-15,17H2,1-4H3;6-9,16-17H,5,10-15H2,1-4H3;6-9,14,16-17H,10-13,15H2,1-5H3;4-7,12,14-15,28H,8-11,13H2,1-3H3;1H/t;;17-,24-;;/m..0../s1
• InChIKey: BDAGPCRFEWJETL-NBDDKEJFSA-N
• XLogP: 18.73
• TPSA: 221.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.17
LogP ≤ 5	18.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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 [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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 157310861) is [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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 [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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 [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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 CC1Cn2c(C(F)(F)F)ccc2C2(CCN(C(=O)c3ccc(OC(C)C)cc3F)CC2)N1.CCC(=O)N1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(OC)c1)CC2.CCOC(=O)CN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(C)c1)CC2.COc1cc(C(=O)N2CC[C@@]3(c4ccc(C(F)(F)F)n4CCN3C)[C@@H](C)C2)ccc1OC(C)C.[H][H].

What is the InChIKey of [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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 BDAGPCRFEWJETL-NBDDKEJFSA-N. The full InChI is InChI=1S/C27H34F3N3O4.C26H32F3N3O4.C25H32F3N3O3.C23H27F4N3O2.H2/c1-5-36-24(34)17-32-14-15-33-22(8-9-23(33)27(28,29)30)26(32)10-12-31(13-11-26)25(35)20-6-7-21(19(4)16-20)37-18(2)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;1-16(2)34-19-7-6-18(14-20(19)33-5)23(32)30-11-10-24(17(3)15-30)21-8-9-22(25(26,27)28)31(21)13-12-29(24)4;1-14(2)32-16-4-5-17(18(24)12-16)21(31)29-10-8-22(9-11-29)19-6-7-20(23(25,26)27)30(19)13-15(3)28-22;/h6-9,16,18H,5,10-15,17H2,1-4H3;6-9,16-17H,5,10-15H2,1-4H3;6-9,14,16-17H,10-13,15H2,1-5H3;4-7,12,14-15,28H,8-11,13H2,1-3H3;1H/t;;17-,24-;;/m..0../s1.

What are the key properties of [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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?

[(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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 1964.17 g/mol, XLogP of 18.73, 18 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3'S)-2,3'-dimethyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]-(3-methoxy-4-propan-2-yloxyphenyl)methanone;ethyl 2-[1'-(3-methyl-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-yl]acetate;(2-fluoro-4-propan-2-yloxyphenyl)-[3-methyl-6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[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 157310861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).