8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C17H22F4N4O4 — CID 118743944

IUPAC8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCC12CCN(c1ncc(F)cn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O2.C2HF3O2/c1-22-9-8-20-13(21)2-3-15(20)4-6-19(7-5-15)14-17-10-12(16)11-18-14;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3;(H,6,7)
InChIKeyXEHZRNMLUNRMDA-UHFFFAOYSA-N
MW422.38 g/mol
LogP1.86
Rot. Bonds4

About 8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118743944) has the molecular formula C17H22F4N4O4 and a molecular weight of 422.38 g/mol. Its IUPAC name is 8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118743944
Molecular FormulaC17H22F4N4O4
Molecular Weight422.38 g/mol
Exact Mass422.16
IUPAC Name8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCC12CCN(c1ncc(F)cn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21FN4O2.C2HF3O2/c1-22-9-8-20-13(21)2-3-15(20)4-6-19(7-5-15)14-17-10-12(16)11-18-14;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3;(H,6,7)
InChIKeyXEHZRNMLUNRMDA-UHFFFAOYSA-N
XLogP1.86
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118743944) is 8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)CCC12CCN(c1ncc(F)cn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is XEHZRNMLUNRMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O2.C2HF3O2/c1-22-9-8-20-13(21)2-3-15(20)4-6-19(7-5-15)14-17-10-12(16)11-18-14;3-2(4,5)1(6)7/h10-11H,2-9H2,1H3;(H,6,7).
What are the key properties of 8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 422.38 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-fluoropyrimidin-2-yl)-1-(2-methoxyethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).