(3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

C23H28F3N3O3 — CID 59053913

IUPAC(3-ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
SMILESCCOC1=C(C=CC(=C1)C(=O)N2CCC3(CC2)C4=CC=C(N4CCN3C)C(F)(F)F)OC
InChIInChI=1S/C23H28F3N3O3/c1-4-32-18-15-16(5-6-17(18)31-3)21(30)28-11-9-22(10-12-28)19-7-8-20(23(24,25)26)29(19)14-13-27(22)2/h5-8,15H,4,9-14H2,1-3H3
InChIKeyWABLKPPWAMVISH-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.00
Rot. Bonds4

About (3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

(3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (PubChem CID 59053913) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is (3-ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name(3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
PubChem CID59053913
Molecular FormulaC23H28F3N3O3
Molecular Weight451.50 g/mol
Exact Mass451.21
IUPAC Name(3-ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
SMILESCCOC1=C(C=CC(=C1)C(=O)N2CCC3(CC2)C4=CC=C(N4CCN3C)C(F)(F)F)OC
InChIInChI=1S/C23H28F3N3O3/c1-4-32-18-15-16(5-6-17(18)31-3)21(30)28-11-9-22(10-12-28)19-7-8-20(23(24,25)26)29(19)14-13-27(22)2/h5-8,15H,4,9-14H2,1-3H3
InChIKeyWABLKPPWAMVISH-UHFFFAOYSA-N
XLogP3.00
TPSA46.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity669

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The IUPAC name of (3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (CID 59053913) is (3-ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for (3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for (3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is CCOC1=C(C=CC(=C1)C(=O)N2CCC3(CC2)C4=CC=C(N4CCN3C)C(F)(F)F)OC.
What is the InChIKey of (3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The InChIKey is WABLKPPWAMVISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-4-32-18-15-16(5-6-17(18)31-3)21(30)28-11-9-22(10-12-28)19-7-8-20(23(24,25)26)29(19)14-13-27(22)2/h5-8,15H,4,9-14H2,1-3H3.
What are the key properties of (3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
(3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone has a molecular weight of 451.50 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-Ethoxy-4-methoxyphenyl)-[2-methyl-6-(trifluoromethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 59053913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).