3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

C19H29F3N4O3 — CID 118744745

IUPAC3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)COCCN(C(C)C)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-14(2)21-8-9-22-13-17(12-21)4-6-20(7-5-17)16-18-10-15(3)11-19-16;3-2(4,5)1(6)7/h10-11,14H,4-9,12-13H2,1-3H3;(H,6,7)
InChIKeyYLMYTJIPWMNMJE-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.75
Rot. Bonds2

About 3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid

3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (PubChem CID 118744745) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
PubChem CID118744745
Molecular FormulaC19H29F3N4O3
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC Name3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2CCC3(CC2)COCCN(C(C)C)C3)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28N4O.C2HF3O2/c1-14(2)21-8-9-22-13-17(12-21)4-6-20(7-5-17)16-18-10-15(3)11-19-16;3-2(4,5)1(6)7/h10-11,14H,4-9,12-13H2,1-3H3;(H,6,7)
InChIKeyYLMYTJIPWMNMJE-UHFFFAOYSA-N
XLogP2.75
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid (CID 118744745) is 3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is Cc1cnc(N2CCC3(CC2)COCCN(C(C)C)C3)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
The InChIKey is YLMYTJIPWMNMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.C2HF3O2/c1-14(2)21-8-9-22-13-17(12-21)4-6-20(7-5-17)16-18-10-15(3)11-19-16;3-2(4,5)1(6)7/h10-11,14H,4-9,12-13H2,1-3H3;(H,6,7).
What are the key properties of 3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid?
3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid has a molecular weight of 418.46 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylpyrimidin-2-yl)-11-propan-2-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).