1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide

C75H92F9N11O9S — CID 158166270

About 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide

1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide (PubChem CID 158166270) has the molecular formula C75H92F9N11O9S and a molecular weight of 1494.68 g/mol. Its IUPAC name is 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide
• PubChem CID: 158166270
• Molecular Formula: C75H92F9N11O9S
• Molecular Weight: 1494.68 g/mol
• Exact Mass: 1493.67
• IUPAC Name: 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide
• SMILES: COc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C4(C)CC4)n2CCN3C)nc1C.C[C@H]1Cn2c(C(=O)C(F)(F)F)ccc2C2(CCN(C(=O)c3ccc(COCCC(F)(F)F)cc3)CC2)N1C.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1S(=O)(=O)NC(C)C
• InChI: InChI=1S/C26H29F6N3O3.C25H32N4O3.C24H31F3N4O3S/c1-17-15-35-20(22(36)26(30,31)32)7-8-21(35)24(33(17)2)9-12-34(13-10-24)23(37)19-5-3-18(4-6-19)16-38-14-11-25(27,28)29;1-17-20(32-4)7-5-18(26-17)23(31)28-13-11-25(12-14-28)21-8-6-19(22(30)24(2)9-10-24)29(21)16-15-27(25)3;1-16(2)28-35(33,34)19-6-5-18(15-17(19)3)22(32)30-11-9-23(10-12-30)20-7-8-21(24(25,26)27)31(20)14-13-29(23)4/h3-8,17H,9-16H2,1-2H3;5-8H,9-16H2,1-4H3;5-8,15-16,28H,9-14H2,1-4H3/t17-;;/m0../s1
• InChIKey: FWWMMPYIMZCLSJ-RMRYJAPISA-N
• XLogP: 12.01
• TPSA: 197.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1494.68
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide?

The IUPAC name of 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide (CID 158166270) is 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide?

The canonical SMILES for 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide is COc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C4(C)CC4)n2CCN3C)nc1C.C[C@H]1Cn2c(C(=O)C(F)(F)F)ccc2C2(CCN(C(=O)c3ccc(COCCC(F)(F)F)cc3)CC2)N1C.Cc1cc(C(=O)N2CCC3(CC2)c2ccc(C(F)(F)F)n2CCN3C)ccc1S(=O)(=O)NC(C)C.

What is the InChIKey of 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide?

The InChIKey is FWWMMPYIMZCLSJ-RMRYJAPISA-N. The full InChI is InChI=1S/C26H29F6N3O3.C25H32N4O3.C24H31F3N4O3S/c1-17-15-35-20(22(36)26(30,31)32)7-8-21(35)24(33(17)2)9-12-34(13-10-24)23(37)19-5-3-18(4-6-19)16-38-14-11-25(27,28)29;1-17-20(32-4)7-5-18(26-17)23(31)28-13-11-25(12-14-28)21-8-6-19(22(30)24(2)9-10-24)29(21)16-15-27(25)3;1-16(2)28-35(33,34)19-6-5-18(15-17(19)3)22(32)30-11-9-23(10-12-30)20-7-8-21(24(25,26)27)31(20)14-13-29(23)4/h3-8,17H,9-16H2,1-2H3;5-8H,9-16H2,1-4H3;5-8,15-16,28H,9-14H2,1-4H3/t17-;;/m0../s1.

What are the key properties of 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide?

1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 1494.68 g/mol, XLogP of 12.01, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-2,3-dimethyl-1'-[4-(3,3,3-trifluoropropoxymethyl)benzoyl]spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]-2,2,2-trifluoroethanone;(5-methoxy-6-methyl-2-pyridinyl)-[2-methyl-6-(1-methylcyclopropanecarbonyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone;2-methyl-4-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-carbonyl]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 158166270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).