3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one

C17H23F3N2O2 — CID 71798718

IUPAC3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H23F3N2O2/c1-16(2,3)10-15(23)22-8-6-13(7-9-22)24-14-5-4-12(11-21-14)17(18,19)20/h4-5,11,13H,6-10H2,1-3H3
InChIKeyHOCJSFDUYCCCIT-UHFFFAOYSA-N
MW344.38 g/mol
LogP3.91
Rot. Bonds3

About 3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one

3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one (PubChem CID 71798718) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one
PubChem CID71798718
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Name3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one
SMILESCC(C)(C)CC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H23F3N2O2/c1-16(2,3)10-15(23)22-8-6-13(7-9-22)24-14-5-4-12(11-21-14)17(18,19)20/h4-5,11,13H,6-10H2,1-3H3
InChIKeyHOCJSFDUYCCCIT-UHFFFAOYSA-N
XLogP3.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one?
The IUPAC name of 3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one (CID 71798718) is 3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one is CC(C)(C)CC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one?
The InChIKey is HOCJSFDUYCCCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-16(2,3)10-15(23)22-8-6-13(7-9-22)24-14-5-4-12(11-21-14)17(18,19)20/h4-5,11,13H,6-10H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one?
3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one has a molecular weight of 344.38 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 71798718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).