1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane

C15H21F3N4O — CID 95042925

IUPAC1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCCN1CCOCC12CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C15H21F3N4O/c1-2-22-9-10-23-11-14(22)4-7-21(8-5-14)13-19-6-3-12(20-13)15(16,17)18/h3,6H,2,4-5,7-11H2,1H3
InChIKeyQWSQGSPWTLDUAB-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.19
Rot. Bonds2

About 1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane

1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane (PubChem CID 95042925) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
PubChem CID95042925
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane
SMILESCCN1CCOCC12CCN(c1nccc(C(F)(F)F)n1)CC2
InChIInChI=1S/C15H21F3N4O/c1-2-22-9-10-23-11-14(22)4-7-21(8-5-14)13-19-6-3-12(20-13)15(16,17)18/h3,6H,2,4-5,7-11H2,1H3
InChIKeyQWSQGSPWTLDUAB-UHFFFAOYSA-N
XLogP2.19
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The IUPAC name of 1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane (CID 95042925) is 1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The canonical SMILES for 1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane is CCN1CCOCC12CCN(c1nccc(C(F)(F)F)n1)CC2.
What is the InChIKey of 1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
The InChIKey is QWSQGSPWTLDUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-2-22-9-10-23-11-14(22)4-7-21(8-5-14)13-19-6-3-12(20-13)15(16,17)18/h3,6H,2,4-5,7-11H2,1H3.
What are the key properties of 1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane?
1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane has a molecular weight of 330.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-9-[4-(trifluoromethyl)pyrimidin-2-yl]-4-oxa-1,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 95042925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).