1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

C19H25F3N2O3 — CID 91921752

IUPAC1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC(CO)C2(CCN(Cc3cccc(OC(F)(F)F)c3)CC2)C1
InChIInChI=1S/C19H25F3N2O3/c1-14(26)24-11-16(12-25)18(13-24)5-7-23(8-6-18)10-15-3-2-4-17(9-15)27-19(20,21)22/h2-4,9,16,25H,5-8,10-13H2,1H3
InChIKeyXQENCJAXEGBEQZ-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.64
Rot. Bonds4

About 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone

1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (PubChem CID 91921752) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
PubChem CID91921752
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Name1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
SMILESCC(=O)N1CC(CO)C2(CCN(Cc3cccc(OC(F)(F)F)c3)CC2)C1
InChIInChI=1S/C19H25F3N2O3/c1-14(26)24-11-16(12-25)18(13-24)5-7-23(8-6-18)10-15-3-2-4-17(9-15)27-19(20,21)22/h2-4,9,16,25H,5-8,10-13H2,1H3
InChIKeyXQENCJAXEGBEQZ-UHFFFAOYSA-N
XLogP2.64
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone with MolForge

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Related Compounds

3-[[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 91925038
1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852208
1-[4-(hydroxymethyl)-8-(1H-pyrrol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 91922229
(3S,4S)-3-hydroxy-4-propyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
CID 135117228
2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599692
1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenoxy)ethanone
CID 91921747
1-[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethane-1,2-diol
CID 138381001
ethane;2-[4-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]acetonitrile
CID 145394661
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743522
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
1-[(4S)-4-(methoxymethyl)-8-(naphthalen-1-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 124802038

Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The IUPAC name of 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone (CID 91921752) is 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone.
What is the SMILES notation for 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The canonical SMILES for 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is CC(=O)N1CC(CO)C2(CCN(Cc3cccc(OC(F)(F)F)c3)CC2)C1.
What is the InChIKey of 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
The InChIKey is XQENCJAXEGBEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-14(26)24-11-16(12-25)18(13-24)5-7-23(8-6-18)10-15-3-2-4-17(9-15)27-19(20,21)22/h2-4,9,16,25H,5-8,10-13H2,1H3.
What are the key properties of 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone?
1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone has a molecular weight of 386.41 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone is sourced from PubChem (CID 91921752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).