1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone

C18H23F3N2O2 — CID 118739445

IUPAC1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
SMILESCC(=O)N1CCCC2(CN(Cc3ccccc3C(F)(F)F)CCO2)C1
InChIInChI=1S/C18H23F3N2O2/c1-14(24)23-8-4-7-17(13-23)12-22(9-10-25-17)11-15-5-2-3-6-16(15)18(19,20)21/h2-3,5-6H,4,7-13H2,1H3
InChIKeyIUAHIOCZNNFASY-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.92
Rot. Bonds2

About 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone

1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone (PubChem CID 118739445) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
PubChem CID118739445
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Name1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone
SMILESCC(=O)N1CCCC2(CN(Cc3ccccc3C(F)(F)F)CCO2)C1
InChIInChI=1S/C18H23F3N2O2/c1-14(24)23-8-4-7-17(13-23)12-22(9-10-25-17)11-15-5-2-3-6-16(15)18(19,20)21/h2-3,5-6H,4,7-13H2,1H3
InChIKeyIUAHIOCZNNFASY-UHFFFAOYSA-N
XLogP2.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone with MolForge

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Related Compounds

US10858373, Example 15
CID 135251269
US10858373, Example 17
CID 135251270
US10927128, Example 89
CID 135374653
US10927128, Example 71
CID 135374664
US10927128, Example 68
CID 135374675
US10927128, Example 84
CID 135374773
US10927128, Example 70
CID 135374933
US10421750, Example 27
CID 129053741
US10421750, Example 29
CID 129053743
US10421750, Example 30
CID 129053771
US10421750, Example 28
CID 129053831
US10421750, Example 35
CID 129073954

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The IUPAC name of 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone (CID 118739445) is 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone is CC(=O)N1CCCC2(CN(Cc3ccccc3C(F)(F)F)CCO2)C1.
What is the InChIKey of 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
The InChIKey is IUAHIOCZNNFASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-14(24)23-8-4-7-17(13-23)12-22(9-10-25-17)11-15-5-2-3-6-16(15)18(19,20)21/h2-3,5-6H,4,7-13H2,1H3.
What are the key properties of 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone?
1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone has a molecular weight of 356.39 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(trifluoromethyl)phenyl]methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone is sourced from PubChem (CID 118739445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).