2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

C26H32F3N3O2 — CID 59054446

IUPAC2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
SMILESCCCCCc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1
InChIInChI=1S/C26H32F3N3O2/c1-3-4-5-6-19-7-9-20(10-8-19)24(34)31-15-13-25(14-16-31)22-12-11-21(23(33)26(27,28)29)32(22)18-17-30(25)2/h7-12H,3-6,13-18H2,1-2H3
InChIKeyULWXBLFWZCOSGX-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.04
Rot. Bonds6

About 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone

2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (PubChem CID 59054446) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
PubChem CID59054446
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone
SMILESCCCCCc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1
InChIInChI=1S/C26H32F3N3O2/c1-3-4-5-6-19-7-9-20(10-8-19)24(34)31-15-13-25(14-16-31)22-12-11-21(23(33)26(27,28)29)32(22)18-17-30(25)2/h7-12H,3-6,13-18H2,1-2H3
InChIKeyULWXBLFWZCOSGX-UHFFFAOYSA-N
XLogP5.04
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone with MolForge

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Related Compounds

(3,3-Dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone
CID 24808495
Pyridine amide, 32
CID 44237006
(1,6-Dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)(p-tolyl)methanone
CID 4871560
1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-9-methyl-2-(4-(4-phenyl-1-piperazinyl)butyl)-
CID 365677
2-[2-(2-methylbenzoyl)-1H-pyrrol-1-yl]-1-piperidino-1-ethanone
CID 20889313
N-[(1S)-1-cyclohexyl-2-(4-methylpiperazin-1-yl)ethyl]-2-[(4S)-7-(3,4-difluorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetamide
CID 71547864
1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-9-methyl-2-(2-(4-phenyl-1-piperazinyl)ethyl)-
CID 365671
1H-Pyrido(3,4-b)indol-1-one, 2,3,4,9-tetrahydro-2-(4-(dimethylamino)butyl)-9-methyl-, monohydrochloride
CID 377173
6-Methyl-2-[2-(4-methylphenyl)-2-oxoethyl]-1-propyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2-ium
CID 1635460
1-{1-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-2-methyl-5-phenyl-1H-pyrrol-3-yl}ethanone
CID 3244507
(1-{2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl}-1H-pyrrol-2-yl)(phenyl)methanone
CID 3245198
2-(4-Ethylpiperazine-1-carbonyl)-1,5-dimethylpyrrolo[3,2-c]quinolin-4-one
CID 5308440

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone (CID 59054446) is 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is CCCCCc1ccc(C(=O)N2CCC3(CC2)c2ccc(C(=O)C(F)(F)F)n2CCN3C)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
The InChIKey is ULWXBLFWZCOSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c1-3-4-5-6-19-7-9-20(10-8-19)24(34)31-15-13-25(14-16-31)22-12-11-21(23(33)26(27,28)29)32(22)18-17-30(25)2/h7-12H,3-6,13-18H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone?
2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone has a molecular weight of 475.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-methyl-1'-(4-pentylbenzoyl)spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,4'-piperidine]-6-yl]ethanone is sourced from PubChem (CID 59054446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).