2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

C25H27F6N3O5 — CID 88859092

IUPAC2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)NCC(C)n2c(C(=O)C(F)(F)F)ccc23)ccc1OCCOC(F)(F)F
InChIInChI=1S/C25H27F6N3O5/c1-15-14-32-23(20-6-4-17(34(15)20)21(35)24(26,27)28)7-9-33(10-8-23)22(36)16-3-5-18(19(13-16)37-2)38-11-12-39-25(29,30)31/h3-6,13,15,32H,7-12,14H2,1-2H3
InChIKeyWAWGCWMSAPTNOO-UHFFFAOYSA-N
MW563.50 g/mol
LogP4.45
Rot. Bonds7

About 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (PubChem CID 88859092) has the molecular formula C25H27F6N3O5 and a molecular weight of 563.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
PubChem CID88859092
Molecular FormulaC25H27F6N3O5
Molecular Weight563.50 g/mol
Exact Mass563.19
IUPAC Name2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
SMILESCOc1cc(C(=O)N2CCC3(CC2)NCC(C)n2c(C(=O)C(F)(F)F)ccc23)ccc1OCCOC(F)(F)F
InChIInChI=1S/C25H27F6N3O5/c1-15-14-32-23(20-6-4-17(34(15)20)21(35)24(26,27)28)7-9-33(10-8-23)22(36)16-3-5-18(19(13-16)37-2)38-11-12-39-25(29,30)31/h3-6,13,15,32H,7-12,14H2,1-2H3
InChIKeyWAWGCWMSAPTNOO-UHFFFAOYSA-N
XLogP4.45
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (CID 88859092) is 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is COc1cc(C(=O)N2CCC3(CC2)NCC(C)n2c(C(=O)C(F)(F)F)ccc23)ccc1OCCOC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
The InChIKey is WAWGCWMSAPTNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O5/c1-15-14-32-23(20-6-4-17(34(15)20)21(35)24(26,27)28)7-9-33(10-8-23)22(36)16-3-5-18(19(13-16)37-2)38-11-12-39-25(29,30)31/h3-6,13,15,32H,7-12,14H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone has a molecular weight of 563.50 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1'-[3-methoxy-4-[2-(trifluoromethoxy)ethoxy]benzoyl]-4-methylspiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is sourced from PubChem (CID 88859092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).