5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C18H25F4N3O4 — CID 155825567

IUPAC5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCOCC1COCCC12CCN(c1ncc(F)cn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN3O2.C2HF3O2/c1-2-21-11-13-12-22-8-5-16(13)3-6-20(7-4-16)15-18-9-14(17)10-19-15;3-2(4,5)1(6)7/h9-10,13H,2-8,11-12H2,1H3;(H,6,7)
InChIKeyVGRYHDXBNGWZGD-UHFFFAOYSA-N
MW423.41 g/mol
LogP2.91
Rot. Bonds4

About 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155825567) has the molecular formula C18H25F4N3O4 and a molecular weight of 423.41 g/mol. Its IUPAC name is 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155825567
Molecular FormulaC18H25F4N3O4
Molecular Weight423.41 g/mol
Exact Mass423.18
IUPAC Name5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESCCOCC1COCCC12CCN(c1ncc(F)cn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24FN3O2.C2HF3O2/c1-2-21-11-13-12-22-8-5-16(13)3-6-20(7-4-16)15-18-9-14(17)10-19-15;3-2(4,5)1(6)7/h9-10,13H,2-8,11-12H2,1H3;(H,6,7)
InChIKeyVGRYHDXBNGWZGD-UHFFFAOYSA-N
XLogP2.91
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(Oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
Ethyl 2-fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate
CID 168150359
2-Methyl-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoic acid
CID 168150362
Methyl 2-methyl-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]propanoate
CID 168150461
[2-Fluoro-2-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]ethyl] acetate
CID 170169261
2-[3-(Oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
CID 170169682
Ethyl 2-[2-fluoro-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetate
CID 175401703
(5R)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97418491
(5S)-9-(5-fluoropyrimidin-2-yl)-5-(methoxymethyl)-3-oxa-9-azaspiro[5.5]undecane
CID 97418492
(5R)-5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane
CID 97418621
(5S)-5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane
CID 97418622
5-(Ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane
CID 131640119

Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155825567) is 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is CCOCC1COCCC12CCN(c1ncc(F)cn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is VGRYHDXBNGWZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2.C2HF3O2/c1-2-21-11-13-12-22-8-5-16(13)3-6-20(7-4-16)15-18-9-14(17)10-19-15;3-2(4,5)1(6)7/h9-10,13H,2-8,11-12H2,1H3;(H,6,7).
What are the key properties of 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 423.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-9-(5-fluoropyrimidin-2-yl)-3-oxa-9-azaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).