2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid

C16H22F4N4O4 — CID 118743009

IUPAC2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCN1CCOC2(CCCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C14H21FN4O2.C2HF3O2/c15-12-8-16-13(17-9-12)19-3-1-2-14(11-19)10-18(4-6-20)5-7-21-14;3-2(4,5)1(6)7/h8-9,20H,1-7,10-11H2;(H,6,7)
InChIKeyVCXGSHCLPRTDCF-UHFFFAOYSA-N
MW410.37 g/mol
LogP0.91
Rot. Bonds3

About 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid

2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 118743009) has the molecular formula C16H22F4N4O4 and a molecular weight of 410.37 g/mol. Its IUPAC name is 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID118743009
Molecular FormulaC16H22F4N4O4
Molecular Weight410.37 g/mol
Exact Mass410.16
IUPAC Name2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCN1CCOC2(CCCN(c3ncc(F)cn3)C2)C1
InChIInChI=1S/C14H21FN4O2.C2HF3O2/c15-12-8-16-13(17-9-12)19-3-1-2-14(11-19)10-18(4-6-20)5-7-21-14;3-2(4,5)1(6)7/h8-9,20H,1-7,10-11H2;(H,6,7)
InChIKeyVCXGSHCLPRTDCF-UHFFFAOYSA-N
XLogP0.91
TPSA99.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;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 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid (CID 118743009) is 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCN1CCOC2(CCCN(c3ncc(F)cn3)C2)C1.
What is the InChIKey of 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is VCXGSHCLPRTDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O2.C2HF3O2/c15-12-8-16-13(17-9-12)19-3-1-2-14(11-19)10-18(4-6-20)5-7-21-14;3-2(4,5)1(6)7/h8-9,20H,1-7,10-11H2;(H,6,7).
What are the key properties of 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 410.37 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(5-fluoropyrimidin-2-yl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).