9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

C20H29F3N4O3 — CID 155827630

IUPAC9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CCN(C2CCOCC2)CC3)nc1
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-8-19-17(20-9-1)22-12-6-18(7-13-22)4-10-21(11-5-18)16-2-14-23-15-3-16;3-2(4,5)1(6)7/h1,8-9,16H,2-7,10-15H2;(H,6,7)
InChIKeyCMUVOFSOSPFFLW-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.97
Rot. Bonds2

About 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid

9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (PubChem CID 155827630) has the molecular formula C20H29F3N4O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
PubChem CID155827630
Molecular FormulaC20H29F3N4O3
Molecular Weight430.47 g/mol
Exact Mass430.22
IUPAC Name9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CCN(C2CCOCC2)CC3)nc1
InChIInChI=1S/C18H28N4O.C2HF3O2/c1-8-19-17(20-9-1)22-12-6-18(7-13-22)4-10-21(11-5-18)16-2-14-23-15-3-16;3-2(4,5)1(6)7/h1,8-9,16H,2-7,10-15H2;(H,6,7)
InChIKeyCMUVOFSOSPFFLW-UHFFFAOYSA-N
XLogP2.97
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[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

Frequently Asked Questions

What is the IUPAC name of 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid (CID 155827630) is 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCC3(CC2)CCN(C2CCOCC2)CC3)nc1.
What is the InChIKey of 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
The InChIKey is CMUVOFSOSPFFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.C2HF3O2/c1-8-19-17(20-9-1)22-12-6-18(7-13-22)4-10-21(11-5-18)16-2-14-23-15-3-16;3-2(4,5)1(6)7/h1,8-9,16H,2-7,10-15H2;(H,6,7).
What are the key properties of 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid?
9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid has a molecular weight of 430.47 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-4-yl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).