N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

C19H26F3N3O6S — CID 171693377

IUPACN,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)C1COC2(CN(Cc3ccc(S(C)(=O)=O)cc3)C2)CN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O4S.C2HF3O2/c1-18-16(21)15-9-24-17(10-19(15)2)11-20(12-17)8-13-4-6-14(7-5-13)25(3,22)23;3-2(4,5)1(6)7/h4-7,15H,8-12H2,1-3H3,(H,18,21);(H,6,7)
InChIKeyQGAFELOHJCTFMI-UHFFFAOYSA-N
MW481.49 g/mol
LogP0.35
Rot. Bonds4

About N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid

N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171693377) has the molecular formula C19H26F3N3O6S and a molecular weight of 481.49 g/mol. Its IUPAC name is N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID171693377
Molecular FormulaC19H26F3N3O6S
Molecular Weight481.49 g/mol
Exact Mass481.15
IUPAC NameN,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)C1COC2(CN(Cc3ccc(S(C)(=O)=O)cc3)C2)CN1C.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O4S.C2HF3O2/c1-18-16(21)15-9-24-17(10-19(15)2)11-20(12-17)8-13-4-6-14(7-5-13)25(3,22)23;3-2(4,5)1(6)7/h4-7,15H,8-12H2,1-3H3,(H,18,21);(H,6,7)
InChIKeyQGAFELOHJCTFMI-UHFFFAOYSA-N
XLogP0.35
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N,2-N,7-N,8-tetramethyl-5-oxa-2,8-diazaspiro[3.5]nonane-2,7-dicarboxamide;2,2,2-trifluoroacetic acid
CID 155849523
2-[(3-chlorophenyl)methyl]-8-(cyclopropylmethyl)-N-methyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155833718
N,8-dimethyl-2-(2-methylfuran-3-carbonyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155851811
2-(2-cyclopentylacetyl)-N,8-dimethyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155825299
(7R)-N,8-dimethyl-2-(naphthalen-1-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 124813793
8-(cyclopropylmethyl)-N-methyl-2-(pyridin-3-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155861445
2-[(2-methoxyphenyl)methyl]-N,8-dimethyl-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide
CID 131658445
N,N-dimethyl-1-[2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2-azaspiro[3.5]nonan-7-yl]methanamine
CID 131659694
[(7R)-8-methyl-2-(pyridin-4-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 124815106
N-cyclopropyl-5-[(4-methylsulfonylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155863814
[8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155832141
(3S,5S)-3-methoxy-9-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155835431

Frequently Asked Questions

What is the IUPAC name of N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid (CID 171693377) is N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)C1COC2(CN(Cc3ccc(S(C)(=O)=O)cc3)C2)CN1C.O=C(O)C(F)(F)F.
What is the InChIKey of N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QGAFELOHJCTFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S.C2HF3O2/c1-18-16(21)15-9-24-17(10-19(15)2)11-20(12-17)8-13-4-6-14(7-5-13)25(3,22)23;3-2(4,5)1(6)7/h4-7,15H,8-12H2,1-3H3,(H,18,21);(H,6,7).
What are the key properties of N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid?
N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 481.49 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,8-dimethyl-2-[(4-methylsulfonylphenyl)methyl]-5-oxa-2,8-diazaspiro[3.5]nonane-7-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).