(5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane

C15H20F3N3O2 — CID 97210478

IUPAC(5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCO[C@H]1CCCOC12CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C15H20F3N3O2/c1-22-12-3-2-10-23-14(12)5-8-21(9-6-14)13-19-7-4-11(20-13)15(16,17)18/h4,7,12H,2-3,5-6,8-10H2,1H3/t12-/m0/s1
InChIKeyLTBVUOPCSABDSY-LBPRGKRZSA-N
MW331.34 g/mol
LogP2.66
Rot. Bonds2

About (5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane

(5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane (PubChem CID 97210478) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name(5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane
PubChem CID97210478
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name(5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane
SMILESCO[C@H]1CCCOC12CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C15H20F3N3O2/c1-22-12-3-2-10-23-14(12)5-8-21(9-6-14)13-19-7-4-11(20-13)15(16,17)18/h4,7,12H,2-3,5-6,8-10H2,1H3/t12-/m0/s1
InChIKeyLTBVUOPCSABDSY-LBPRGKRZSA-N
XLogP2.66
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Methoxyethyl)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
CID 95042866
1-Ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
CID 95042925
1-Methyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
CID 95043419
2-[4-(1-Propan-2-ylpiperidin-4-yl)oxypiperidin-1-yl]-4-(trifluoromethyl)pyrimidine
CID 69355188
N-(oxan-4-yl)-N-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-3-yl]ethyl]formamide
CID 143229500
2-Methyl-4-(trifluoromethyl)pyrimidine;2-propan-2-yloxane-3,4-diol
CID 171556854
[(3R,4R,5S)-3,4-diacetyloxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]oxan-2-yl]methyl acetate
CID 171557538
CID 171557570
CID 171557570
(2R,3R,4S,5S)-2-propan-2-yl-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
CID 171558163
2-[6-(Propoxymethyl)oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine
CID 176953473
2-[6-[(1-Ethoxy-3-methylpentan-3-yl)oxymethyl]oxan-3-yl]oxy-4-(trifluoromethyl)pyrimidine
CID 176953552
(2R,3R,4S,5S)-2-(2-methylpropyl)-5-[4-(trifluoromethyl)pyrimidin-2-yl]oxyoxane-3,4-diol
CID 178007695

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane?
The IUPAC name of (5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane (CID 97210478) is (5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for (5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane?
The canonical SMILES for (5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane is CO[C@H]1CCCOC12CCN(c1nccc(C(F)(F)F)n1)CC2.
What is the InChIKey of (5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane?
The InChIKey is LTBVUOPCSABDSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-22-12-3-2-10-23-14(12)5-8-21(9-6-14)13-19-7-4-11(20-13)15(16,17)18/h4,7,12H,2-3,5-6,8-10H2,1H3/t12-/m0/s1.
What are the key properties of (5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane?
(5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane has a molecular weight of 331.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methoxy-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 97210478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).