2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C20H27F7N4O5 — CID 155843728

IUPAC2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CCC2(CCN(c3ncc(F)cn3)CC2)N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25FN4O.2C2HF3O2/c1-3-22-12-14-4-5-16(20(14)2)6-8-21(9-7-16)15-18-10-13(17)11-19-15;2*3-2(4,5)1(6)7/h10-11,14H,3-9,12H2,1-2H3;2*(H,6,7)
InChIKeyOEEPQAUGBAWYHK-UHFFFAOYSA-N
MW536.45 g/mol
LogP3.35
Rot. Bonds4

About 2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155843728) has the molecular formula C20H27F7N4O5 and a molecular weight of 536.45 g/mol. Its IUPAC name is 2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155843728
Molecular FormulaC20H27F7N4O5
Molecular Weight536.45 g/mol
Exact Mass536.19
IUPAC Name2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCCOCC1CCC2(CCN(c3ncc(F)cn3)CC2)N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H25FN4O.2C2HF3O2/c1-3-22-12-14-4-5-16(20(14)2)6-8-21(9-7-16)15-18-10-13(17)11-19-15;2*3-2(4,5)1(6)7/h10-11,14H,3-9,12H2,1-2H3;2*(H,6,7)
InChIKeyOEEPQAUGBAWYHK-UHFFFAOYSA-N
XLogP3.35
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-fluoro-1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 135382866
(4S,5R)-4-(ethoxymethyl)-9-(5-methylpyrimidin-2-yl)-6-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155831407
cyclopenten-1-yl-[(2R)-2-(ethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]methanone
CID 97476477
2-(5-fluoropyrimidin-2-yl)-5-methyl-8-(pyridin-2-ylmethoxymethyl)-2,5-diazaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155832108
2-[9-(5-fluoropyrimidin-2-yl)-1,9-diazaspiro[4.5]decan-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 118742689
8-(5-fluoropyrimidin-2-yl)-1-[(6-methyl-2-pyridinyl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118744025
(4S,5S)-7-(5-fluoropyrimidin-2-yl)-4-(pyridin-3-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155851132
[2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(5-methylpyrazin-2-yl)methanone
CID 131659597
[2-(cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-pyrimidin-2-ylmethanone
CID 133142880
8-(5-fluoropyrimidin-2-yl)-3-(pyridin-4-ylmethoxy)-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 171696400
9-(3-fluorophenyl)-2-(5-fluoropyrimidin-2-yl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
CID 155857624
fluoro 1-(5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 175026112

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155843728) is 2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CCOCC1CCC2(CCN(c3ncc(F)cn3)CC2)N1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OEEPQAUGBAWYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN4O.2C2HF3O2/c1-3-22-12-14-4-5-16(20(14)2)6-8-21(9-7-16)15-18-10-13(17)11-19-15;2*3-2(4,5)1(6)7/h10-11,14H,3-9,12H2,1-2H3;2*(H,6,7).
What are the key properties of 2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 536.45 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-1-methyl-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155843728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).