(4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

C15H20F3N3O3 — CID 164692180

IUPAC(4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESC[C@@]1(O)CCOC2(CCN(c3ccnc(C(F)(F)F)n3)CC2)[C@H]1O
InChIInChI=1S/C15H20F3N3O3/c1-13(23)5-9-24-14(11(13)22)3-7-21(8-4-14)10-2-6-19-12(20-10)15(16,17)18/h2,6,11,22-23H,3-5,7-9H2,1H3/t11-,13+/m0/s1
InChIKeyMREULDMECVRZJQ-WCQYABFASA-N
MW347.34 g/mol
LogP1.37
Rot. Bonds1

About (4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol

(4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (PubChem CID 164692180) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is (4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.

Molecular Properties

Compound Name(4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
PubChem CID164692180
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name(4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol
SMILESC[C@@]1(O)CCOC2(CCN(c3ccnc(C(F)(F)F)n3)CC2)[C@H]1O
InChIInChI=1S/C15H20F3N3O3/c1-13(23)5-9-24-14(11(13)22)3-7-21(8-4-14)10-2-6-19-12(20-10)15(16,17)18/h2,6,11,22-23H,3-5,7-9H2,1H3/t11-,13+/m0/s1
InChIKeyMREULDMECVRZJQ-WCQYABFASA-N
XLogP1.37
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The IUPAC name of (4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol (CID 164692180) is (4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol.
What is the SMILES notation for (4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The canonical SMILES for (4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is C[C@@]1(O)CCOC2(CCN(c3ccnc(C(F)(F)F)n3)CC2)[C@H]1O.
What is the InChIKey of (4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
The InChIKey is MREULDMECVRZJQ-WCQYABFASA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-13(23)5-9-24-14(11(13)22)3-7-21(8-4-14)10-2-6-19-12(20-10)15(16,17)18/h2,6,11,22-23H,3-5,7-9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol?
(4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol has a molecular weight of 347.34 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-methyl-9-[2-(trifluoromethyl)pyrimidin-4-yl]-1-oxa-9-azaspiro[5.5]undecane-4,5-diol is sourced from PubChem (CID 164692180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).