8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H32F8N2O6 — CID 155847908

IUPAC8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CC(COC)C2(CCN(Cc3ccc(F)c(F)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30F2N2O2.2C2HF3O2/c1-25-10-9-24-13-17(14-26-2)20(15-24)5-7-23(8-6-20)12-16-3-4-18(21)19(22)11-16;2*3-2(4,5)1(6)7/h3-4,11,17H,5-10,12-15H2,1-2H3;2*(H,6,7)
InChIKeyQTRFNVIFSRBBDW-UHFFFAOYSA-N
MW596.51 g/mol
LogP4.04
Rot. Bonds7

About 8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847908) has the molecular formula C24H32F8N2O6 and a molecular weight of 596.51 g/mol. Its IUPAC name is 8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847908
Molecular FormulaC24H32F8N2O6
Molecular Weight596.51 g/mol
Exact Mass596.21
IUPAC Name8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CC(COC)C2(CCN(Cc3ccc(F)c(F)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30F2N2O2.2C2HF3O2/c1-25-10-9-24-13-17(14-26-2)20(15-24)5-7-23(8-6-20)12-16-3-4-18(21)19(22)11-16;2*3-2(4,5)1(6)7/h3-4,11,17H,5-10,12-15H2,1-2H3;2*(H,6,7)
InChIKeyQTRFNVIFSRBBDW-UHFFFAOYSA-N
XLogP4.04
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,7R,7aR)-2-[(3,5-dimethylphenyl)methyl]-7-(4-methylpiperazin-1-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022005
1-[4-(Methoxymethyl)-8-[(2,4,5-trifluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-YL]ethan-1-one
CID 91910551
{2-(2-Methoxyethyl)-8-[2-(trifluoromethyl)benzyl]-2,8-diazaspiro[4.5]dec-4-yl}methanol
CID 91921807
[8-[(3,4-Difluorophenyl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91921808
[8-(2,5-Difluorobenzyl)-2-(2-methoxyethyl)-2,8-diazaspiro[4.5]dec-4-yl]methanol
CID 91921812
[2-(2-Methoxyethyl)-8-[(2,4,5-trifluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-4-yl]methanol
CID 91921817
[8-(2,4-Difluorobenzyl)-2-methyl-2,8-diazaspiro[4.5]dec-4-yl]methyl methyl ether
CID 91922080
1-{8-[(3,4-Difluorophenyl)methyl]-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-YL}ethan-1-one
CID 91922132
1-[8-(4-Fluorobenzyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]-1-ethanone
CID 91922137
1-[8-(4-Fluorobenzyl)-4-(hydroxymethyl)-2,8-diazaspiro[4.5]dec-2-yl]-1-ethanone
CID 91925035
1-[8-[(3-Fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 118745059
2-[(3-Fluorophenyl)methyl]-11-(2-methoxyethyl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
CID 118745929

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155847908) is 8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCCN1CC(COC)C2(CCN(Cc3ccc(F)c(F)c3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is QTRFNVIFSRBBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N2O2.2C2HF3O2/c1-25-10-9-24-13-17(14-26-2)20(15-24)5-7-23(8-6-20)12-16-3-4-18(21)19(22)11-16;2*3-2(4,5)1(6)7/h3-4,11,17H,5-10,12-15H2,1-2H3;2*(H,6,7).
What are the key properties of 8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 596.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).