1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane

C14H19F3N4O — CID 134072646

IUPAC1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
SMILESCOCCN1CCC12CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C14H19F3N4O/c1-22-9-8-21-7-4-13(21)3-6-20(10-13)12-18-5-2-11(19-12)14(15,16)17/h2,5H,3-4,6-10H2,1H3
InChIKeyADXQYHRBWKFQOU-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.80
Rot. Bonds4

About 1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane

1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane (PubChem CID 134072646) has the molecular formula C14H19F3N4O and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane.

Molecular Properties

Compound Name1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
PubChem CID134072646
Molecular FormulaC14H19F3N4O
Molecular Weight316.33 g/mol
Exact Mass316.15
IUPAC Name1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane
SMILESCOCCN1CCC12CCN(c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C14H19F3N4O/c1-22-9-8-21-7-4-13(21)3-6-20(10-13)12-18-5-2-11(19-12)14(15,16)17/h2,5H,3-4,6-10H2,1H3
InChIKeyADXQYHRBWKFQOU-UHFFFAOYSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
The IUPAC name of 1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane (CID 134072646) is 1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane.
What is the SMILES notation for 1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
The canonical SMILES for 1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane is COCCN1CCC12CCN(c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of 1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
The InChIKey is ADXQYHRBWKFQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O/c1-22-9-8-21-7-4-13(21)3-6-20(10-13)12-18-5-2-11(19-12)14(15,16)17/h2,5H,3-4,6-10H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane?
1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane has a molecular weight of 316.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-7-[4-(trifluoromethyl)pyrimidin-2-yl]-1,7-diazaspiro[3.4]octane is sourced from PubChem (CID 134072646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).