1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid

C16H20F4N4O5 — CID 118743024

IUPAC1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO)N1CCOC2(CCCN(c3ncc(F)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN4O3.C2HF3O2/c15-11-6-16-13(17-7-11)19-3-1-2-14(10-19)9-18(4-5-22-14)12(21)8-20;3-2(4,5)1(6)7/h6-7,20H,1-5,8-10H2;(H,6,7)
InChIKeyYWPQOPIPKCGWRV-UHFFFAOYSA-N
MW424.35 g/mol
LogP0.44
Rot. Bonds2

About 1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid

1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743024) has the molecular formula C16H20F4N4O5 and a molecular weight of 424.35 g/mol. Its IUPAC name is 1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid
PubChem CID118743024
Molecular FormulaC16H20F4N4O5
Molecular Weight424.35 g/mol
Exact Mass424.14
IUPAC Name1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid
SMILESO=C(CO)N1CCOC2(CCCN(c3ncc(F)cn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19FN4O3.C2HF3O2/c15-11-6-16-13(17-7-11)19-3-1-2-14(10-19)9-18(4-5-22-14)12(21)8-20;3-2(4,5)1(6)7/h6-7,20H,1-5,8-10H2;(H,6,7)
InChIKeyYWPQOPIPKCGWRV-UHFFFAOYSA-N
XLogP0.44
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid (CID 118743024) is 1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid is O=C(CO)N1CCOC2(CCCN(c3ncc(F)cn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is YWPQOPIPKCGWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O3.C2HF3O2/c15-11-6-16-13(17-7-11)19-3-1-2-14(10-19)9-18(4-5-22-14)12(21)8-20;3-2(4,5)1(6)7/h6-7,20H,1-5,8-10H2;(H,6,7).
What are the key properties of 1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid?
1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 424.35 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]-2-hydroxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).