7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C18H24F3N3O5 — CID 155840945

IUPAC7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OC2COC3(CCN(C4CCOCC4)C3)C2)nc1
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-5-17-15(18-6-1)22-14-10-16(21-11-14)4-7-19(12-16)13-2-8-20-9-3-13;3-2(4,5)1(6)7/h1,5-6,13-14H,2-4,7-12H2;(H,6,7)
InChIKeyGNTVSGXTMYQZGQ-UHFFFAOYSA-N
MW419.40 g/mol
LogP1.90
Rot. Bonds3

About 7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155840945) has the molecular formula C18H24F3N3O5 and a molecular weight of 419.40 g/mol. Its IUPAC name is 7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155840945
Molecular FormulaC18H24F3N3O5
Molecular Weight419.40 g/mol
Exact Mass419.17
IUPAC Name7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(OC2COC3(CCN(C4CCOCC4)C3)C2)nc1
InChIInChI=1S/C16H23N3O3.C2HF3O2/c1-5-17-15(18-6-1)22-14-10-16(21-11-14)4-7-19(12-16)13-2-8-20-9-3-13;3-2(4,5)1(6)7/h1,5-6,13-14H,2-4,7-12H2;(H,6,7)
InChIKeyGNTVSGXTMYQZGQ-UHFFFAOYSA-N
XLogP1.90
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155840945) is 7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(OC2COC3(CCN(C4CCOCC4)C3)C2)nc1.
What is the InChIKey of 7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is GNTVSGXTMYQZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3.C2HF3O2/c1-5-17-15(18-6-1)22-14-10-16(21-11-14)4-7-19(12-16)13-2-8-20-9-3-13;3-2(4,5)1(6)7/h1,5-6,13-14H,2-4,7-12H2;(H,6,7).
What are the key properties of 7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 419.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-yl)-3-pyrimidin-2-yloxy-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).