N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

C19H29F3N4O5 — CID 155858114

IUPACN,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1COC2(CCCN(Cc3nccn3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-19(2)16(22)12-23-14-9-17(24-11-14)5-4-7-21(13-17)10-15-18-6-8-20(15)3;3-2(4,5)1(6)7/h6,8,14H,4-5,7,9-13H2,1-3H3;(H,6,7)
InChIKeyKJWFFOVQZQOLMD-UHFFFAOYSA-N
MW450.46 g/mol
LogP1.28
Rot. Bonds5

About N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid

N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155858114) has the molecular formula C19H29F3N4O5 and a molecular weight of 450.46 g/mol. Its IUPAC name is N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155858114
Molecular FormulaC19H29F3N4O5
Molecular Weight450.46 g/mol
Exact Mass450.21
IUPAC NameN,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)COC1COC2(CCCN(Cc3nccn3C)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O3.C2HF3O2/c1-19(2)16(22)12-23-14-9-17(24-11-14)5-4-7-21(13-17)10-15-18-6-8-20(15)3;3-2(4,5)1(6)7/h6,8,14H,4-5,7,9-13H2,1-3H3;(H,6,7)
InChIKeyKJWFFOVQZQOLMD-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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid (CID 155858114) is N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)COC1COC2(CCCN(Cc3nccn3C)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is KJWFFOVQZQOLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O3.C2HF3O2/c1-19(2)16(22)12-23-14-9-17(24-11-14)5-4-7-21(13-17)10-15-18-6-8-20(15)3;3-2(4,5)1(6)7/h6,8,14H,4-5,7,9-13H2,1-3H3;(H,6,7).
What are the key properties of N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid?
N,N-dimethyl-2-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-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-[[9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]oxy]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155858114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).