9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C23H32F6N4O5 — CID 118746936

IUPAC9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-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(N2CCOC3(CCN(CC4CCCCC4)CC3)C2)nc1
InChIInChI=1S/C19H30N4O.2C2HF3O2/c1-2-5-17(6-3-1)15-22-11-7-19(8-12-22)16-23(13-14-24-19)18-20-9-4-10-21-18;2*3-2(4,5)1(6)7/h4,9-10,17H,1-3,5-8,11-16H2;2*(H,6,7)
InChIKeySACJIOPOYLTGTF-UHFFFAOYSA-N
MW558.52 g/mol
LogP3.99
Rot. Bonds3

About 9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746936) has the molecular formula C23H32F6N4O5 and a molecular weight of 558.52 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746936
Molecular FormulaC23H32F6N4O5
Molecular Weight558.52 g/mol
Exact Mass558.23
IUPAC Name9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-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(N2CCOC3(CCN(CC4CCCCC4)CC3)C2)nc1
InChIInChI=1S/C19H30N4O.2C2HF3O2/c1-2-5-17(6-3-1)15-22-11-7-19(8-12-22)16-23(13-14-24-19)18-20-9-4-10-21-18;2*3-2(4,5)1(6)7/h4,9-10,17H,1-3,5-8,11-16H2;2*(H,6,7)
InChIKeySACJIOPOYLTGTF-UHFFFAOYSA-N
XLogP3.99
TPSA116.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 118746936) is 9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-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(N2CCOC3(CCN(CC4CCCCC4)CC3)C2)nc1.
What is the InChIKey of 9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SACJIOPOYLTGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.2C2HF3O2/c1-2-5-17(6-3-1)15-22-11-7-19(8-12-22)16-23(13-14-24-19)18-20-9-4-10-21-18;2*3-2(4,5)1(6)7/h4,9-10,17H,1-3,5-8,11-16H2;2*(H,6,7).
What are the key properties of 9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?
9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 558.52 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-4-pyrimidin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).