9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 118745295

IUPAC9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOC3(CCN(CC4CCOC4)CC3)C2)nc1
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-5-18-16(19-6-1)21-9-11-23-17(14-21)3-7-20(8-4-17)12-15-2-10-22-13-15;3-2(4,5)1(6)7/h1,5-6,15H,2-4,7-14H2;(H,6,7)
InChIKeyNUNBHEAPLAHGFI-UHFFFAOYSA-N
MW432.44 g/mol
LogP1.82
Rot. Bonds3

About 9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 118745295) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is 9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID118745295
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCOC3(CCN(CC4CCOC4)CC3)C2)nc1
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-5-18-16(19-6-1)21-9-11-23-17(14-21)3-7-20(8-4-17)12-15-2-10-22-13-15;3-2(4,5)1(6)7/h1,5-6,15H,2-4,7-14H2;(H,6,7)
InChIKeyNUNBHEAPLAHGFI-UHFFFAOYSA-N
XLogP1.82
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 118745295) is 9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCOC3(CCN(CC4CCOC4)CC3)C2)nc1.
What is the InChIKey of 9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is NUNBHEAPLAHGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-5-18-16(19-6-1)21-9-11-23-17(14-21)3-7-20(8-4-17)12-15-2-10-22-13-15;3-2(4,5)1(6)7/h1,5-6,15H,2-4,7-14H2;(H,6,7).
What are the key properties of 9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxolan-3-ylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).