9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N4O5 — CID 118746893

IUPAC9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOC4)CC3)CC2)nc1
InChIInChI=1S/C18H28N4O.2C2HF3O2/c1-7-19-17(20-8-1)22-11-5-18(6-12-22)3-9-21(10-4-18)14-16-2-13-23-15-16;2*3-2(4,5)1(6)7/h1,7-8,16H,2-6,9-15H2;2*(H,6,7)
InChIKeyHUDDNGKYLRTDDS-UHFFFAOYSA-N
MW544.49 g/mol
LogP3.46
Rot. Bonds3

About 9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746893) has the molecular formula C22H30F6N4O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is 9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746893
Molecular FormulaC22H30F6N4O5
Molecular Weight544.49 g/mol
Exact Mass544.21
IUPAC Name9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOC4)CC3)CC2)nc1
InChIInChI=1S/C18H28N4O.2C2HF3O2/c1-7-19-17(20-8-1)22-11-5-18(6-12-22)3-9-21(10-4-18)14-16-2-13-23-15-16;2*3-2(4,5)1(6)7/h1,7-8,16H,2-6,9-15H2;2*(H,6,7)
InChIKeyHUDDNGKYLRTDDS-UHFFFAOYSA-N
XLogP3.46
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.49
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746893) is 9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cnc(N2CCC3(CCN(CC4CCOC4)CC3)CC2)nc1.
What is the InChIKey of 9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HUDDNGKYLRTDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O.2C2HF3O2/c1-7-19-17(20-8-1)22-11-5-18(6-12-22)3-9-21(10-4-18)14-16-2-13-23-15-16;2*3-2(4,5)1(6)7/h1,7-8,16H,2-6,9-15H2;2*(H,6,7).
What are the key properties of 9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.49 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxolan-3-ylmethyl)-3-pyrimidin-2-yl-3,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).