2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine

C18H20F6N4O — CID 59356395

IUPAC2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCn1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1(C)C
InChIInChI=1S/C18H20F6N4O/c1-16(2)10-28(14-5-4-11(9-25-14)17(19,20)21)7-6-13(16)29-15-8-12(18(22,23)24)26-27(15)3/h4-5,8-9,13H,6-7,10H2,1-3H3
InChIKeyYPJSRAOEZGRGAH-UHFFFAOYSA-N
MW422.37 g/mol
LogP4.54
Rot. Bonds3

About 2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine

2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 59356395) has the molecular formula C18H20F6N4O and a molecular weight of 422.37 g/mol. Its IUPAC name is 2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID59356395
Molecular FormulaC18H20F6N4O
Molecular Weight422.37 g/mol
Exact Mass422.15
IUPAC Name2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCn1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1(C)C
InChIInChI=1S/C18H20F6N4O/c1-16(2)10-28(14-5-4-11(9-25-14)17(19,20)21)7-6-13(16)29-15-8-12(18(22,23)24)26-27(15)3/h4-5,8-9,13H,6-7,10H2,1-3H3
InChIKeyYPJSRAOEZGRGAH-UHFFFAOYSA-N
XLogP4.54
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 59356395) is 2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine is Cn1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1(C)C.
What is the InChIKey of 2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is YPJSRAOEZGRGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F6N4O/c1-16(2)10-28(14-5-4-11(9-25-14)17(19,20)21)7-6-13(16)29-15-8-12(18(22,23)24)26-27(15)3/h4-5,8-9,13H,6-7,10H2,1-3H3.
What are the key properties of 2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 422.37 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 59356395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).