[4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

C24H28F5N3O2 — CID 59053853

IUPAC[4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
SMILESCN1CCn2c(ccc2C(F)(F)C(F)(F)F)C12CCN(C(=O)c1ccc(C(C)(C)O)cc1)CC2
InChIInChI=1S/C24H28F5N3O2/c1-21(2,34)17-6-4-16(5-7-17)20(33)31-12-10-22(11-13-31)18-8-9-19(23(25,26)24(27,28)29)32(18)15-14-30(22)3/h4-9,34H,10-15H2,1-3H3
InChIKeyQENPHQVTBGUAOZ-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.45
Rot. Bonds3

About [4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone

[4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (PubChem CID 59053853) has the molecular formula C24H28F5N3O2 and a molecular weight of 485.50 g/mol. Its IUPAC name is [4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.

Molecular Properties

Compound Name[4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
PubChem CID59053853
Molecular FormulaC24H28F5N3O2
Molecular Weight485.50 g/mol
Exact Mass485.21
IUPAC Name[4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
SMILESCN1CCn2c(ccc2C(F)(F)C(F)(F)F)C12CCN(C(=O)c1ccc(C(C)(C)O)cc1)CC2
InChIInChI=1S/C24H28F5N3O2/c1-21(2,34)17-6-4-16(5-7-17)20(33)31-12-10-22(11-13-31)18-8-9-19(23(25,26)24(27,28)29)32(18)15-14-30(22)3/h4-9,34H,10-15H2,1-3H3
InChIKeyQENPHQVTBGUAOZ-UHFFFAOYSA-N
XLogP4.45
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The IUPAC name of [4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone (CID 59053853) is [4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone.
What is the SMILES notation for [4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The canonical SMILES for [4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is CN1CCn2c(ccc2C(F)(F)C(F)(F)F)C12CCN(C(=O)c1ccc(C(C)(C)O)cc1)CC2.
What is the InChIKey of [4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
The InChIKey is QENPHQVTBGUAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F5N3O2/c1-21(2,34)17-6-4-16(5-7-17)20(33)31-12-10-22(11-13-31)18-8-9-19(23(25,26)24(27,28)29)32(18)15-14-30(22)3/h4-9,34H,10-15H2,1-3H3.
What are the key properties of [4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone?
[4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone has a molecular weight of 485.50 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-hydroxypropan-2-yl)phenyl]-[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 59053853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).