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

C14H18F3N3O2 — CID 97120018

IUPAC(5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESO[C@H]1CCCOC12CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)10-3-6-18-12(19-10)20-7-4-13(5-8-20)11(21)2-1-9-22-13/h3,6,11,21H,1-2,4-5,7-9H2/t11-/m0/s1
InChIKeyNHNNYOXLPZOVAQ-NSHDSACASA-N
MW317.31 g/mol
LogP2.01
Rot. Bonds1

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

(5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (PubChem CID 97120018) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is (5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.

Molecular Properties

Compound Name(5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
PubChem CID97120018
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name(5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
SMILESO[C@H]1CCCOC12CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C14H18F3N3O2/c15-14(16,17)10-3-6-18-12(19-10)20-7-4-13(5-8-20)11(21)2-1-9-22-13/h3,6,11,21H,1-2,4-5,7-9H2/t11-/m0/s1
InChIKeyNHNNYOXLPZOVAQ-NSHDSACASA-N
XLogP2.01
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The IUPAC name of (5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol (CID 97120018) is (5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol.
What is the SMILES notation for (5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The canonical SMILES for (5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is O[C@H]1CCCOC12CCN(c1nccc(C(F)(F)F)n1)CC2.
What is the InChIKey of (5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
The InChIKey is NHNNYOXLPZOVAQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H18F3N3O2/c15-14(16,17)10-3-6-18-12(19-10)20-7-4-13(5-8-20)11(21)2-1-9-22-13/h3,6,11,21H,1-2,4-5,7-9H2/t11-/m0/s1.
What are the key properties of (5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol?
(5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol has a molecular weight of 317.31 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-[4-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-9-azaspiro[5.5]undecan-5-ol is sourced from PubChem (CID 97120018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).