6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

C17H18F3N5O3 — CID 122267773

IUPAC6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILESO=C(c1cnn2c1OCCC2)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H18F3N5O3/c18-17(19,20)13-4-5-21-16(23-13)28-11-3-1-6-24(10-11)14(26)12-9-22-25-7-2-8-27-15(12)25/h4-5,9,11H,1-3,6-8,10H2
InChIKeyXQCISWRXIUGLBA-UHFFFAOYSA-N
MW397.36 g/mol
LogP2.16
Rot. Bonds3

About 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (PubChem CID 122267773) has the molecular formula C17H18F3N5O3 and a molecular weight of 397.36 g/mol. Its IUPAC name is 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
PubChem CID122267773
Molecular FormulaC17H18F3N5O3
Molecular Weight397.36 g/mol
Exact Mass397.14
IUPAC Name6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
SMILESO=C(c1cnn2c1OCCC2)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H18F3N5O3/c18-17(19,20)13-4-5-21-16(23-13)28-11-3-1-6-24(10-11)14(26)12-9-22-25-7-2-8-27-15(12)25/h4-5,9,11H,1-3,6-8,10H2
InChIKeyXQCISWRXIUGLBA-UHFFFAOYSA-N
XLogP2.16
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The IUPAC name of 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone (CID 122267773) is 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone.
What is the SMILES notation for 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The canonical SMILES for 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is O=C(c1cnn2c1OCCC2)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
The InChIKey is XQCISWRXIUGLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O3/c18-17(19,20)13-4-5-21-16(23-13)28-11-3-1-6-24(10-11)14(26)12-9-22-25-7-2-8-27-15(12)25/h4-5,9,11H,1-3,6-8,10H2.
What are the key properties of 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone?
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone has a molecular weight of 397.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone is sourced from PubChem (CID 122267773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).