(4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

C99H123F13N12O13S — CID 158530497

About (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

(4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (PubChem CID 158530497) has the molecular formula C99H123F13N12O13S and a molecular weight of 1968.18 g/mol. Its IUPAC name is (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

Molecular Properties

• Compound Name: (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
• PubChem CID: 158530497
• Molecular Formula: C99H123F13N12O13S
• Molecular Weight: 1968.18 g/mol
• Exact Mass: 1966.88
• IUPAC Name: (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
• SMILES: CC(C)Oc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2C[C@H](C)N3C)cc1F.CN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(S(=O)(=O)C(C)(C)C)cc1)CC2.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1OCCO.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2C(C)(C)CN3C)ccc1OC(C)C.[H][H]
• InChI: InChI=1S/C27H34F3N3O3.C25H29F4N3O3.C24H30F3N3O3S.C23H28F3N3O4.H2/c1-17(2)36-21-9-7-19(15-18(21)3)24(35)32-13-11-26(12-14-32)22-10-8-20(23(34)27(28,29)30)33(22)25(4,5)16-31(26)6;1-15(2)35-20-7-5-17(13-18(20)26)23(34)31-11-9-24(10-12-31)21-8-6-19(22(33)25(27,28)29)32(21)14-16(3)30(24)4;1-22(2,3)34(32,33)18-7-5-17(6-8-18)21(31)29-13-11-23(12-14-29)19-9-10-20(24(25,26)27)30(19)16-15-28(23)4;1-27-11-12-29-19(5-6-20(29)23(24,25)26)22(27)7-9-28(10-8-22)21(31)16-3-4-17(33-14-13-30)18(15-16)32-2;/h7-10,15,17H,11-14,16H2,1-6H3;5-8,13,15-16H,9-12,14H2,1-4H3;5-10H,11-16H2,1-4H3;3-6,15,30H,7-14H2,1-2H3;1H/t;16-;;;/m.0.../s1
• InChIKey: HNHNVOHRDZIBGY-GYJLBGKZSA-N
• XLogP: 17.13
• TPSA: 239.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1968.18
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The IUPAC name of (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (CID 158530497) is (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

What is the SMILES notation for (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The canonical SMILES for (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is CC(C)Oc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2C[C@H](C)N3C)cc1F.CN1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(S(=O)(=O)C(C)(C)C)cc1)CC2.COc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1OCCO.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2C(C)(C)CN3C)ccc1OC(C)C.[H][H].

What is the InChIKey of (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The InChIKey is HNHNVOHRDZIBGY-GYJLBGKZSA-N. The full InChI is InChI=1S/C27H34F3N3O3.C25H29F4N3O3.C24H30F3N3O3S.C23H28F3N3O4.H2/c1-17(2)36-21-9-7-19(15-18(21)3)24(35)32-13-11-26(12-14-32)22-10-8-20(23(34)27(28,29)30)33(22)25(4,5)16-31(26)6;1-15(2)35-20-7-5-17(13-18(20)26)23(34)31-11-9-24(10-12-31)21-8-6-19(22(33)25(27,28)29)32(21)14-16(3)30(24)4;1-22(2,3)34(32,33)18-7-5-17(6-8-18)21(31)29-13-11-23(12-14-29)19-9-10-20(24(25,26)27)30(19)16-15-28(23)4;1-27-11-12-29-19(5-6-20(29)23(24,25)26)22(27)7-9-28(10-8-22)21(31)16-3-4-17(33-14-13-30)18(15-16)32-2;/h7-10,15,17H,11-14,16H2,1-6H3;5-8,13,15-16H,9-12,14H2,1-4H3;5-10H,11-16H2,1-4H3;3-6,15,30H,7-14H2,1-2H3;1H/t;16-;;;/m.0.../s1.

What are the key properties of (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

(4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone has a molecular weight of 1968.18 g/mol, XLogP of 17.13, 15 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylsulfonylphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;[4-(2-hydroxyethoxy)-3-methoxyphenyl]-[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-[(3S)-1'-(3-fluoro-4-propan-2-yloxybenzoyl)-2,3-dimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone;2,2,2-trifluoro-1-[2,4,4-trimethyl-1'-(3-methyl-4-propan-2-yloxybenzoyl)spiro[3H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is sourced from PubChem (CID 158530497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).