10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O6 — CID 118746904

IUPAC10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(COCCN(CC4CCOCC4)C3)C2)nc1
InChIInChI=1S/C18H28N4O2.2C2HF3O2/c1-5-19-17(20-6-1)22-7-4-18(14-22)13-21(8-11-24-15-18)12-16-2-9-23-10-3-16;2*3-2(4,5)1(6)7/h1,5-6,16H,2-4,7-15H2;2*(H,6,7)
InChIKeyYCDJWODSTKDGON-UHFFFAOYSA-N
MW560.49 g/mol
LogP2.70
Rot. Bonds3

About 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746904) has the molecular formula C22H30F6N4O6 and a molecular weight of 560.49 g/mol. Its IUPAC name is 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746904
Molecular FormulaC22H30F6N4O6
Molecular Weight560.49 g/mol
Exact Mass560.21
IUPAC Name10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(COCCN(CC4CCOCC4)C3)C2)nc1
InChIInChI=1S/C18H28N4O2.2C2HF3O2/c1-5-19-17(20-6-1)22-7-4-18(14-22)13-21(8-11-24-15-18)12-16-2-9-23-10-3-16;2*3-2(4,5)1(6)7/h1,5-6,16H,2-4,7-15H2;2*(H,6,7)
InChIKeyYCDJWODSTKDGON-UHFFFAOYSA-N
XLogP2.70
TPSA125.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.49
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(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 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746904) is 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(COCCN(CC4CCOCC4)C3)C2)nc1.
What is the InChIKey of 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YCDJWODSTKDGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.2C2HF3O2/c1-5-19-17(20-6-1)22-7-4-18(14-22)13-21(8-11-24-15-18)12-16-2-9-23-10-3-16;2*3-2(4,5)1(6)7/h1,5-6,16H,2-4,7-15H2;2*(H,6,7).
What are the key properties of 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?
10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.49 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).