2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone

C14H15F3N6O2 — CID 122267596

IUPAC2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
SMILESO=C(Cn1cncn1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H15F3N6O2/c15-14(16,17)11-3-4-19-13(21-11)25-10-2-1-5-22(6-10)12(24)7-23-9-18-8-20-23/h3-4,8-10H,1-2,5-7H2
InChIKeyRXNREHIJPXOCJP-UHFFFAOYSA-N
MW356.31 g/mol
LogP1.16
Rot. Bonds4

About 2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone

2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone (PubChem CID 122267596) has the molecular formula C14H15F3N6O2 and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
PubChem CID122267596
Molecular FormulaC14H15F3N6O2
Molecular Weight356.31 g/mol
Exact Mass356.12
IUPAC Name2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
SMILESO=C(Cn1cncn1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1
InChIInChI=1S/C14H15F3N6O2/c15-14(16,17)11-3-4-19-13(21-11)25-10-2-1-5-22(6-10)12(24)7-23-9-18-8-20-23/h3-4,8-10H,1-2,5-7H2
InChIKeyRXNREHIJPXOCJP-UHFFFAOYSA-N
XLogP1.16
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butan-1-one
CID 122267520
3-cyclopentyl-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 122267406
2-[2-oxo-2-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethyl]isoindole-1,3-dione
CID 122267536
3-phenyl-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-1-one
CID 122267498
2-[4-oxo-4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]butyl]isoindole-1,3-dione
CID 122267578
2-(2-chloro-6-fluorophenyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267688
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone
CID 122267354
1H-imidazol-5-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267691
N-[4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidine-1-carboxamide
CID 122267743
(5-hydroxy-3-pyridinyl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267692
(2-phenyltriazol-4-yl)-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267339
1,3-benzothiazol-2-yl-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 122267539

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone?
The IUPAC name of 2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone (CID 122267596) is 2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone is O=C(Cn1cncn1)N1CCCC(Oc2nccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone?
The InChIKey is RXNREHIJPXOCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N6O2/c15-14(16,17)11-3-4-19-13(21-11)25-10-2-1-5-22(6-10)12(24)7-23-9-18-8-20-23/h3-4,8-10H,1-2,5-7H2.
What are the key properties of 2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone?
2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone has a molecular weight of 356.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,4-triazol-1-yl)-1-[3-[4-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]ethanone is sourced from PubChem (CID 122267596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).