3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane

C28H36F3N — CID 163895416

IUPAC3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1ccccc1CCCCN1CCC2(CCC(CCc3ccccc3)C2)CC1
InChIInChI=1S/C28H36F3N/c29-28(30,31)26-12-5-4-10-25(26)11-6-7-19-32-20-17-27(18-21-32)16-15-24(22-27)14-13-23-8-2-1-3-9-23/h1-5,8-10,12,24H,6-7,11,13-22H2
InChIKeyQFECZXLTQXTISY-UHFFFAOYSA-N
MW443.60 g/mol
LogP7.54
Rot. Bonds8

About 3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane

3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane (PubChem CID 163895416) has the molecular formula C28H36F3N and a molecular weight of 443.60 g/mol. Its IUPAC name is 3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane
PubChem CID163895416
Molecular FormulaC28H36F3N
Molecular Weight443.60 g/mol
Exact Mass443.28
IUPAC Name3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane
SMILESFC(F)(F)c1ccccc1CCCCN1CCC2(CCC(CCc3ccccc3)C2)CC1
InChIInChI=1S/C28H36F3N/c29-28(30,31)26-12-5-4-10-25(26)11-6-7-19-32-20-17-27(18-21-32)16-15-24(22-27)14-13-23-8-2-1-3-9-23/h1-5,8-10,12,24H,6-7,11,13-22H2
InChIKeyQFECZXLTQXTISY-UHFFFAOYSA-N
XLogP7.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylpropyl)-4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 66985068
4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde
CID 121430072
1-methyl-4-[3-[2-(trifluoromethyl)phenyl]propyl]piperazine
CID 170862295
1,4-bis(2-phenylethyl)piperidine
CID 86059939
4-ethenyl-4-propan-2-yl-1-[3-[2-(trifluoromethyl)phenyl]propyl]piperidine
CID 145108028
4-phenyl-1-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidine
CID 141379171
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
[1-(4-phenylbutyl)piperidin-4-yl]methanamine
CID 69419059
4-methyl-1-(4-phenylbutyl)piperidine
CID 118534913
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
4-[[(3S)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyridine
CID 95545419
2,2,2-trifluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 155907714

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane?
The IUPAC name of 3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane (CID 163895416) is 3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane?
The canonical SMILES for 3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane is FC(F)(F)c1ccccc1CCCCN1CCC2(CCC(CCc3ccccc3)C2)CC1.
What is the InChIKey of 3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane?
The InChIKey is QFECZXLTQXTISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N/c29-28(30,31)26-12-5-4-10-25(26)11-6-7-19-32-20-17-27(18-21-32)16-15-24(22-27)14-13-23-8-2-1-3-9-23/h1-5,8-10,12,24H,6-7,11,13-22H2.
What are the key properties of 3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane?
3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane has a molecular weight of 443.60 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane is sourced from PubChem (CID 163895416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).