ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate

C26H32F3N3O5 — CID 59053854

IUPACethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate
SMILESCCOC(=O)N1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(OC)c1)CC2
InChIInChI=1S/C26H32F3N3O5/c1-5-36-24(34)32-15-14-31-21(8-9-22(31)26(27,28)29)25(32)10-12-30(13-11-25)23(33)18-6-7-19(37-17(2)3)20(16-18)35-4/h6-9,16-17H,5,10-15H2,1-4H3
InChIKeyXTNVFBQEMLFDQX-UHFFFAOYSA-N
MW523.55 g/mol
LogP4.91
Rot. Bonds5

About ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate

ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate (PubChem CID 59053854) has the molecular formula C26H32F3N3O5 and a molecular weight of 523.55 g/mol. Its IUPAC name is ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate.

Molecular Properties

Compound Nameethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate
PubChem CID59053854
Molecular FormulaC26H32F3N3O5
Molecular Weight523.55 g/mol
Exact Mass523.23
IUPAC Nameethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate
SMILESCCOC(=O)N1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(OC)c1)CC2
InChIInChI=1S/C26H32F3N3O5/c1-5-36-24(34)32-15-14-31-21(8-9-22(31)26(27,28)29)25(32)10-12-30(13-11-25)23(33)18-6-7-19(37-17(2)3)20(16-18)35-4/h6-9,16-17H,5,10-15H2,1-4H3
InChIKeyXTNVFBQEMLFDQX-UHFFFAOYSA-N
XLogP4.91
TPSA73.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate?
The IUPAC name of ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate (CID 59053854) is ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate.
What is the SMILES notation for ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate?
The canonical SMILES for ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate is CCOC(=O)N1CCn2c(C(F)(F)F)ccc2C12CCN(C(=O)c1ccc(OC(C)C)c(OC)c1)CC2.
What is the InChIKey of ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate?
The InChIKey is XTNVFBQEMLFDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O5/c1-5-36-24(34)32-15-14-31-21(8-9-22(31)26(27,28)29)25(32)10-12-30(13-11-25)23(33)18-6-7-19(37-17(2)3)20(16-18)35-4/h6-9,16-17H,5,10-15H2,1-4H3.
What are the key properties of ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate?
ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate has a molecular weight of 523.55 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1'-(3-methoxy-4-propan-2-yloxybenzoyl)-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-2-carboxylate is sourced from PubChem (CID 59053854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).