2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C23H32F6N4O6 — CID 118746139

IUPAC2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(CC4CCOCC4)C3)C2)nc1
InChIInChI=1S/C19H30N4O2.2C2HF3O2/c1-5-19(14-22(8-1)13-17-3-10-24-11-4-17)15-23(9-12-25-16-19)18-20-6-2-7-21-18;2*3-2(4,5)1(6)7/h2,6-7,17H,1,3-5,8-16H2;2*(H,6,7)
InChIKeyIJZOSWFTZVNCRB-UHFFFAOYSA-N
MW574.52 g/mol
LogP3.09
Rot. Bonds3

About 2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746139) has the molecular formula C23H32F6N4O6 and a molecular weight of 574.52 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746139
Molecular FormulaC23H32F6N4O6
Molecular Weight574.52 g/mol
Exact Mass574.22
IUPAC Name2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(CC4CCOCC4)C3)C2)nc1
InChIInChI=1S/C19H30N4O2.2C2HF3O2/c1-5-19(14-22(8-1)13-17-3-10-24-11-4-17)15-23(9-12-25-16-19)18-20-6-2-7-21-18;2*3-2(4,5)1(6)7/h2,6-7,17H,1,3-5,8-16H2;2*(H,6,7)
InChIKeyIJZOSWFTZVNCRB-UHFFFAOYSA-N
XLogP3.09
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746139) is 2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCOCC3(CCCN(CC4CCOCC4)C3)C2)nc1.
What is the InChIKey of 2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IJZOSWFTZVNCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.2C2HF3O2/c1-5-19(14-22(8-1)13-17-3-10-24-11-4-17)15-23(9-12-25-16-19)18-20-6-2-7-21-18;2*3-2(4,5)1(6)7/h2,6-7,17H,1,3-5,8-16H2;2*(H,6,7).
What are the key properties of 2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.52 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-11-pyrimidin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).