2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

C25H27F6N3O3 — CID 59054445

About 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (PubChem CID 59054445) has the molecular formula C25H27F6N3O3 and a molecular weight of 531.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
• PubChem CID: 59054445
• Molecular Formula: C25H27F6N3O3
• Molecular Weight: 531.50 g/mol
• Exact Mass: 531.20
• IUPAC Name: 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
• SMILES: COc1ccc(C(=O)N2CCC3(CC2C)c2ccc(C(=O)C(F)(F)F)n2C[C@@H](C)N3C)cc1C(F)(F)F
• InChI: InChI=1S/C25H27F6N3O3/c1-14-12-23(20-8-6-18(21(35)25(29,30)31)34(20)13-15(2)32(23)3)9-10-33(14)22(36)16-5-7-19(37-4)17(11-16)24(26,27)28/h5-8,11,14-15H,9-10,12-13H2,1-4H3/t14?,15-,23?/m1/s1
• InChIKey: BJACLHMKHADLDU-UVOCGCJZSA-N
• XLogP: 5.11
• TPSA: 54.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The IUPAC name of 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (CID 59054445) is 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

What is the SMILES notation for 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The canonical SMILES for 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is COc1ccc(C(=O)N2CCC3(CC2C)c2ccc(C(=O)C(F)(F)F)n2C[C@@H](C)N3C)cc1C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

The InChIKey is BJACLHMKHADLDU-UVOCGCJZSA-N. The full InChI is InChI=1S/C25H27F6N3O3/c1-14-12-23(20-8-6-18(21(35)25(29,30)31)34(20)13-15(2)32(23)3)9-10-33(14)22(36)16-5-7-19(37-4)17(11-16)24(26,27)28/h5-8,11,14-15H,9-10,12-13H2,1-4H3/t14?,15-,23?/m1/s1.

What are the key properties of 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?

2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone has a molecular weight of 531.50 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[(3R)-1'-[4-methoxy-3-(trifluoromethyl)benzoyl]-2,2',3-trimethylspiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is sourced from PubChem (CID 59054445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).