N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)

C22H29F6N3O7 — CID 155847565

IUPACN,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)COC1COC2(CCN(Cc3ccccn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.2C2HF3O2/c1-20(2)17(22)14-23-16-11-18(24-13-16)6-9-21(10-7-18)12-15-5-3-4-8-19-15;2*3-2(4,5)1(6)7/h3-5,8,16H,6-7,9-14H2,1-2H3;2*(H,6,7)
InChIKeyDJXMXWKTWXNUPA-UHFFFAOYSA-N
MW561.48 g/mol
LogP2.58
Rot. Bonds5

About N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)

N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847565) has the molecular formula C22H29F6N3O7 and a molecular weight of 561.48 g/mol. Its IUPAC name is N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155847565
Molecular FormulaC22H29F6N3O7
Molecular Weight561.48 g/mol
Exact Mass561.19
IUPAC NameN,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)COC1COC2(CCN(Cc3ccccn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.2C2HF3O2/c1-20(2)17(22)14-23-16-11-18(24-13-16)6-9-21(10-7-18)12-15-5-3-4-8-19-15;2*3-2(4,5)1(6)7/h3-5,8,16H,6-7,9-14H2,1-2H3;2*(H,6,7)
InChIKeyDJXMXWKTWXNUPA-UHFFFAOYSA-N
XLogP2.58
TPSA129.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,5S)-7-(pyridin-2-ylmethyl)-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 171696435
2-[[8-[(4-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155824417
(3R)-3-ethoxy-8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 97450678
8-methyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843149
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988
N,N-dimethyl-2-[[(3R)-8-pyrimidin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 97371198
8-cyclopropylsulfonyl-3-(pyridin-2-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155837695
N,N-dimethyl-2-[[8-(thiophen-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide
CID 131663033
(3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 127023936
(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-pyridin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155852730
8-(cyclopropylmethyl)-3-pyridin-2-yloxy-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171695866
N,N-dimethyl-2-[[(3R,5S)-9-(thiophen-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
CID 155828495

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid) (CID 155847565) is N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)COC1COC2(CCN(Cc3ccccn3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DJXMXWKTWXNUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.2C2HF3O2/c1-20(2)17(22)14-23-16-11-18(24-13-16)6-9-21(10-7-18)12-15-5-3-4-8-19-15;2*3-2(4,5)1(6)7/h3-5,8,16H,6-7,9-14H2,1-2H3;2*(H,6,7).
What are the key properties of N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid)?
N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[8-(pyridin-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]oxy]acetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).