4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C21H31F3N2O5S — CID 155824075

IUPAC4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(Cc1ccccc1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3S.C2HF3O2/c1-16-6-4-5-7-17(16)12-20-10-8-19(9-11-20)15-21(25(3,22)23)13-18(19)14-24-2;3-2(4,5)1(6)7/h4-7,18H,8-15H2,1-3H3;(H,6,7)
InChIKeyVGYCIRYGNLQIJH-UHFFFAOYSA-N
MW480.55 g/mol
LogP2.75
Rot. Bonds5

About 4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155824075) has the molecular formula C21H31F3N2O5S and a molecular weight of 480.55 g/mol. Its IUPAC name is 4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155824075
Molecular FormulaC21H31F3N2O5S
Molecular Weight480.55 g/mol
Exact Mass480.19
IUPAC Name4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(S(C)(=O)=O)CC12CCN(Cc1ccccc1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H30N2O3S.C2HF3O2/c1-16-6-4-5-7-17(16)12-20-10-8-19(9-11-20)15-21(25(3,22)23)13-18(19)14-24-2;3-2(4,5)1(6)7/h4-7,18H,8-15H2,1-3H3;(H,6,7)
InChIKeyVGYCIRYGNLQIJH-UHFFFAOYSA-N
XLogP2.75
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-{4-(Methoxymethyl)-8-[2-(trifluoromethyl)benzyl]-2,8-diazaspiro[4.5]dec-2-yl}-1-ethanone
CID 91922130
N-[[(1R,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 127022962
{5-[(3,4-Difluorophenyl)methyl]-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-C]pyridin-3A-YL}methanol
CID 132436838
{5-[(2,3-Difluorophenyl)methyl]-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-C]pyridin-3A-YL}methanol
CID 132435644
8-[(2,5-Dimethylphenyl)methyl]-4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155828711
N-[[(1S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155831027
(5R,9R)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155832040
8-Benzyl-3-(methoxymethyl)-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155834167
2-Methylsulfonyl-1'-(oxan-4-yl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine];2,2,2-trifluoroacetic acid
CID 155836197
N-[2-benzyl-9-(oxan-4-ylmethyl)-2,9-diazaspiro[4.5]decan-6-yl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 155839472
(5R,9S)-9-(methoxymethyl)-7-methyl-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155846125
8-[(3,4-Difluorophenyl)methyl]-2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155847908

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155824075) is 4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CN(S(C)(=O)=O)CC12CCN(Cc1ccccc1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is VGYCIRYGNLQIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3S.C2HF3O2/c1-16-6-4-5-7-17(16)12-20-10-8-19(9-11-20)15-21(25(3,22)23)13-18(19)14-24-2;3-2(4,5)1(6)7/h4-7,18H,8-15H2,1-3H3;(H,6,7).
What are the key properties of 4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 480.55 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-8-[(2-methylphenyl)methyl]-2-methylsulfonyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).