2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine

C19H22F6N4O — CID 59356386

IUPAC2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCCCCn1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H22F6N4O/c1-2-3-8-29-17(11-15(27-29)19(23,24)25)30-14-6-9-28(10-7-14)16-5-4-13(12-26-16)18(20,21)22/h4-5,11-12,14H,2-3,6-10H2,1H3
InChIKeyJDFMEYOCNJHYAW-UHFFFAOYSA-N
MW436.40 g/mol
LogP5.16
Rot. Bonds6

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

2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine (PubChem CID 59356386) has the molecular formula C19H22F6N4O and a molecular weight of 436.40 g/mol. Its IUPAC name is 2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
PubChem CID59356386
Molecular FormulaC19H22F6N4O
Molecular Weight436.40 g/mol
Exact Mass436.17
IUPAC Name2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine
SMILESCCCCn1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C19H22F6N4O/c1-2-3-8-29-17(11-15(27-29)19(23,24)25)30-14-6-9-28(10-7-14)16-5-4-13(12-26-16)18(20,21)22/h4-5,11-12,14H,2-3,6-10H2,1H3
InChIKeyJDFMEYOCNJHYAW-UHFFFAOYSA-N
XLogP5.16
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine (CID 59356386) is 2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine is CCCCn1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
The InChIKey is JDFMEYOCNJHYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N4O/c1-2-3-8-29-17(11-15(27-29)19(23,24)25)30-14-6-9-28(10-7-14)16-5-4-13(12-26-16)18(20,21)22/h4-5,11-12,14H,2-3,6-10H2,1H3.
What are the key properties of 2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine?
2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine has a molecular weight of 436.40 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypiperidin-1-yl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 59356386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).