N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid

C18H25F3N4O4 — CID 155839152

IUPACN-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CC1COC2(CCN(c3ncc(C)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-12-9-18-15(19-10-12)20-5-3-16(4-6-20)8-13(11-22-16)7-14(21)17-2;3-2(4,5)1(6)7/h9-10,13H,3-8,11H2,1-2H3,(H,17,21);(H,6,7)
InChIKeyZGRJPULKTQEZHH-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.93
Rot. Bonds3

About N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid

N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155839152) has the molecular formula C18H25F3N4O4 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155839152
Molecular FormulaC18H25F3N4O4
Molecular Weight418.42 g/mol
Exact Mass418.18
IUPAC NameN-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CC1COC2(CCN(c3ncc(C)cn3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N4O2.C2HF3O2/c1-12-9-18-15(19-10-12)20-5-3-16(4-6-20)8-13(11-22-16)7-14(21)17-2;3-2(4,5)1(6)7/h9-10,13H,3-8,11H2,1-2H3,(H,17,21);(H,6,7)
InChIKeyZGRJPULKTQEZHH-UHFFFAOYSA-N
XLogP1.93
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid (CID 155839152) is N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid is CNC(=O)CC1COC2(CCN(c3ncc(C)cn3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZGRJPULKTQEZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2.C2HF3O2/c1-12-9-18-15(19-10-12)20-5-3-16(4-6-20)8-13(11-22-16)7-14(21)17-2;3-2(4,5)1(6)7/h9-10,13H,3-8,11H2,1-2H3,(H,17,21);(H,6,7).
What are the key properties of N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid?
N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 418.42 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).