8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H26F4N2O5S — CID 155833267

IUPAC8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN2O3S.C2HF3O2/c1-19-13-17(11-15(19)12-23-2)7-9-20(10-8-17)24(21,22)16-5-3-14(18)4-6-16;3-2(4,5)1(6)7/h3-6,15H,7-13H2,1-2H3;(H,6,7)
InChIKeyWDOWXYOJWTUYLZ-UHFFFAOYSA-N
MW470.49 g/mol
LogP2.58
Rot. Bonds4

About 8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid

8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155833267) has the molecular formula C19H26F4N2O5S and a molecular weight of 470.49 g/mol. Its IUPAC name is 8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155833267
Molecular FormulaC19H26F4N2O5S
Molecular Weight470.49 g/mol
Exact Mass470.15
IUPAC Name8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCOCC1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25FN2O3S.C2HF3O2/c1-19-13-17(11-15(19)12-23-2)7-9-20(10-8-17)24(21,22)16-5-3-14(18)4-6-16;3-2(4,5)1(6)7/h3-6,15H,7-13H2,1-2H3;(H,6,7)
InChIKeyWDOWXYOJWTUYLZ-UHFFFAOYSA-N
XLogP2.58
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(4-fluorophenyl)sulfonyl-N,N-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
CID 118744793
1-[(3S,3aR,7aR)-5-(benzenesulfonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021479
1-[(3S,3aR,7aR)-5-(4-fluorophenyl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 127021634
[(2R)-1,1,1-trifluorobutan-2-yl] (3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502693
(3R)-3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 126505850
[(2S)-1,1,1-trifluoropropan-2-yl] 3-[(4-fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 148110524
3-[(3-Fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 150385289
3-[(4-Fluorophenyl)sulfonyl-methylamino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 154514432
4-Butan-2-yl-3-[1-(2,5-difluorophenyl)sulfonylpiperidin-4-yl]-1,3-oxazolidin-2-one
CID 4389529
8-(3-Fluorophenyl)sulfonyl-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 86283285
(3R)-8-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 97475654
(3S)-8-(3-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane
CID 97475655

Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155833267) is 8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is COCC1CC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CN1C.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is WDOWXYOJWTUYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3S.C2HF3O2/c1-19-13-17(11-15(19)12-23-2)7-9-20(10-8-17)24(21,22)16-5-3-14(18)4-6-16;3-2(4,5)1(6)7/h3-6,15H,7-13H2,1-2H3;(H,6,7).
What are the key properties of 8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)sulfonyl-3-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).