1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone

C26H29F3N2O3 — CID 90021177

IUPAC1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone
SMILESO=C(COc1ccc(CCC=NOCc2ccc(C(F)(F)F)cc2)cc1)N1CCC2(CC1)CC2
InChIInChI=1S/C26H29F3N2O3/c27-26(28,29)22-7-3-21(4-8-22)18-34-30-15-1-2-20-5-9-23(10-6-20)33-19-24(32)31-16-13-25(11-12-25)14-17-31/h3-10,15H,1-2,11-14,16-19H2
InChIKeyLCEHLAVCXZCWSY-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.62
Rot. Bonds9

About 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone

1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone (PubChem CID 90021177) has the molecular formula C26H29F3N2O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone
PubChem CID90021177
Molecular FormulaC26H29F3N2O3
Molecular Weight474.52 g/mol
Exact Mass474.21
IUPAC Name1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone
SMILESO=C(COc1ccc(CCC=NOCc2ccc(C(F)(F)F)cc2)cc1)N1CCC2(CC1)CC2
InChIInChI=1S/C26H29F3N2O3/c27-26(28,29)22-7-3-21(4-8-22)18-34-30-15-1-2-20-5-9-23(10-6-20)33-19-24(32)31-16-13-25(11-12-25)14-17-31/h3-10,15H,1-2,11-14,16-19H2
InChIKeyLCEHLAVCXZCWSY-UHFFFAOYSA-N
XLogP5.62
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]acetamide
CID 90021284
1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]phenoxy]ethanone
CID 90021317
2-[4-[(E)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]-1-morpholin-4-ylethanone
CID 90021079
1-(4-hydroxypiperidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 110895179
8-[2-[4-[(Z)-C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 72945008
8-[2-[4-[C-ethyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenoxy]acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 90020741
ethane;2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone;4-(trifluoromethyl)phenol
CID 164906069
1-(6-azaspiro[2.5]octan-6-yl)-2-phenoxyethanone
CID 97399323
1-(4-methylpiperazin-1-yl)-2-[[(5E)-5-[[4-(trifluoromethyl)phenyl]methoxyimino]-7,8-dihydro-6H-naphthalen-2-yl]oxy]ethanone
CID 72694922
2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223135
methyl 1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidine-4-carboxylate
CID 84603993
2-[1-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperidin-4-yl]acetamide
CID 56815970

Frequently Asked Questions

What is the IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone?
The IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone (CID 90021177) is 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone.
What is the SMILES notation for 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone?
The canonical SMILES for 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone is O=C(COc1ccc(CCC=NOCc2ccc(C(F)(F)F)cc2)cc1)N1CCC2(CC1)CC2.
What is the InChIKey of 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone?
The InChIKey is LCEHLAVCXZCWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O3/c27-26(28,29)22-7-3-21(4-8-22)18-34-30-15-1-2-20-5-9-23(10-6-20)33-19-24(32)31-16-13-25(11-12-25)14-17-31/h3-10,15H,1-2,11-14,16-19H2.
What are the key properties of 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone?
1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone has a molecular weight of 474.52 g/mol, XLogP of 5.62, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-azaspiro[2.5]octan-6-yl)-2-[4-[3-[[4-(trifluoromethyl)phenyl]methoxyimino]propyl]phenoxy]ethanone is sourced from PubChem (CID 90021177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).