1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C14H18F3N3O3 — CID 71926898

IUPAC1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(C1COCCO1)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)12-6-10(18-19-12)9-2-1-3-20(7-9)13(21)11-8-22-4-5-23-11/h6,9,11H,1-5,7-8H2,(H,18,19)
InChIKeyKAGZXVFHRSZBMF-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.55
Rot. Bonds2

About 1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 71926898) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID71926898
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESO=C(C1COCCO1)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)12-6-10(18-19-12)9-2-1-3-20(7-9)13(21)11-8-22-4-5-23-11/h6,9,11H,1-5,7-8H2,(H,18,19)
InChIKeyKAGZXVFHRSZBMF-UHFFFAOYSA-N
XLogP1.55
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 71926898) is 1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is O=C(C1COCCO1)N1CCCC(c2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is KAGZXVFHRSZBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c15-14(16,17)12-6-10(18-19-12)9-2-1-3-20(7-9)13(21)11-8-22-4-5-23-11/h6,9,11H,1-5,7-8H2,(H,18,19).
What are the key properties of 1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 333.31 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-yl-[3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 71926898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).