8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

C20H28F3N3O5 — CID 155864156

IUPAC8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC2CCOC3(C2)CN(CC2CCOCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-14-2-6-19-17(20-14)24-16-5-9-23-18(10-16)12-21(13-18)11-15-3-7-22-8-4-15;3-2(4,5)1(6)7/h2,6,15-16H,3-5,7-13H2,1H3;(H,6,7)
InChIKeyFWGDZQNECPTVBQ-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.46
Rot. Bonds4

About 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid

8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155864156) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
PubChem CID155864156
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OC2CCOC3(C2)CN(CC2CCOCC2)C3)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N3O3.C2HF3O2/c1-14-2-6-19-17(20-14)24-16-5-9-23-18(10-16)12-21(13-18)11-15-3-7-22-8-4-15;3-2(4,5)1(6)7/h2,6,15-16H,3-5,7-13H2,1H3;(H,6,7)
InChIKeyFWGDZQNECPTVBQ-UHFFFAOYSA-N
XLogP2.46
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;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

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid (CID 155864156) is 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is Cc1ccnc(OC2CCOC3(C2)CN(CC2CCOCC2)C3)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is FWGDZQNECPTVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.C2HF3O2/c1-14-2-6-19-17(20-14)24-16-5-9-23-18(10-16)12-21(13-18)11-15-3-7-22-8-4-15;3-2(4,5)1(6)7/h2,6,15-16H,3-5,7-13H2,1H3;(H,6,7).
What are the key properties of 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid?
8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 447.45 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpyrimidin-2-yl)oxy-2-(oxan-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155864156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).