(3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

C25H29F6N3O3 — CID 59054307

About (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

(3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (PubChem CID 59054307) has the molecular formula C25H29F6N3O3 and a molecular weight of 533.51 g/mol. Its IUPAC name is (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
• PubChem CID: 59054307
• Molecular Formula: C25H29F6N3O3
• Molecular Weight: 533.51 g/mol
• Exact Mass: 533.21
• IUPAC Name: (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
• SMILES: COc1cc(C(=O)N2CCC3(CC2)c2cc(C(F)(F)F)c(C(F)(F)F)n2CCN3C)ccc1OC(C)C
• InChI: InChI=1S/C25H29F6N3O3/c1-15(2)37-18-6-5-16(13-19(18)36-4)22(35)33-9-7-23(8-10-33)20-14-17(24(26,27)28)21(25(29,30)31)34(20)12-11-32(23)3/h5-6,13-15H,7-12H2,1-4H3
• InChIKey: VPCRUHSXRIZHTB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 46.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?

The IUPAC name of (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (CID 59054307) is (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is COc1cc(C(=O)N2CCC3(CC2)c2cc(C(F)(F)F)c(C(F)(F)F)n2CCN3C)ccc1OC(C)C.

What is the InChIKey of (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?

The InChIKey is VPCRUHSXRIZHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F6N3O3/c1-15(2)37-18-6-5-16(13-19(18)36-4)22(35)33-9-7-23(8-10-33)20-14-17(24(26,27)28)21(25(29,30)31)34(20)12-11-32(23)3/h5-6,13-15H,7-12H2,1-4H3.

What are the key properties of (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?

(3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone has a molecular weight of 533.51 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methoxy-4-propan-2-yloxyphenyl)-[2-methyl-6,7-bis(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 59054307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).