(1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol

C13H16F3N3O2 — CID 72870644

IUPAC(1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESO[C@@H]1C[C@H](O)C12CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)8-1-4-17-11(18-8)19-5-2-12(3-6-19)9(20)7-10(12)21/h1,4,9-10,20-21H,2-3,5-7H2/t9-,10+
InChIKeyAMYVKJHVGGFFEM-AOOOYVTPSA-N
MW303.28 g/mol
LogP1.21
Rot. Bonds1

About (1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol

(1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol (PubChem CID 72870644) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol
PubChem CID72870644
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESO[C@@H]1C[C@H](O)C12CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)8-1-4-17-11(18-8)19-5-2-12(3-6-19)9(20)7-10(12)21/h1,4,9-10,20-21H,2-3,5-7H2/t9-,10+
InChIKeyAMYVKJHVGGFFEM-AOOOYVTPSA-N
XLogP1.21
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol?
The IUPAC name of (1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol (CID 72870644) is (1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol.
What is the SMILES notation for (1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol?
The canonical SMILES for (1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol is O[C@@H]1C[C@H](O)C12CCN(c1nccc(C(F)(F)F)n1)CC2.
What is the InChIKey of (1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol?
The InChIKey is AMYVKJHVGGFFEM-AOOOYVTPSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)8-1-4-17-11(18-8)19-5-2-12(3-6-19)9(20)7-10(12)21/h1,4,9-10,20-21H,2-3,5-7H2/t9-,10+.
What are the key properties of (1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol?
(1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol has a molecular weight of 303.28 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-7-azaspiro[3.5]nonane-1,3-diol is sourced from PubChem (CID 72870644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).