N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

C19H29F3N4O5 — CID 171673268

IUPACN,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-19(2)16(22)13-23-15-8-17(24-12-15)4-6-21(7-5-17)11-14-9-18-20(3)10-14;3-2(4,5)1(6)7/h9-10,15H,4-8,11-13H2,1-3H3;(H,6,7)
InChIKeyHSUOFTWHTANDLN-UHFFFAOYSA-N
MW450.46 g/mol
LogP1.28
Rot. Bonds5

About N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 171673268) has the molecular formula C19H29F3N4O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID171673268
Molecular FormulaC19H29F3N4O5
Molecular Weight450.46 g/mol
Exact Mass450.21
IUPAC NameN,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-19(2)16(22)13-23-15-8-17(24-12-15)4-6-21(7-5-17)11-14-9-18-20(3)10-14;3-2(4,5)1(6)7/h9-10,15H,4-8,11-13H2,1-3H3;(H,6,7)
InChIKeyHSUOFTWHTANDLN-UHFFFAOYSA-N
XLogP1.28
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237184
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237185
Tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237255
Tert-butyl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237392
3-[4-(Trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135240496
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251174
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(4-methylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135251181
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[(4-methylpyrazol-1-yl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135252240
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (3R)-3-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 155474479
Propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 172791481
2-[[(3R,5S)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-yl]oxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155825532
N,N-dimethyl-2-[[6-[(1-methylpyrazol-4-yl)methyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridin-4a-yl]methoxy]acetamide;2,2,2-trifluoroacetic acid
CID 155827327

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (CID 171673268) is N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC1COC2(CCN(Cc3cnn(C)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is HSUOFTWHTANDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.C2HF3O2/c1-19(2)16(22)13-23-15-8-17(24-12-15)4-6-21(7-5-17)11-14-9-18-20(3)10-14;3-2(4,5)1(6)7/h9-10,15H,4-8,11-13H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).