2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol

C20H20F3N5O2 — CID 70724909

IUPAC2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)cn2)CC1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)16-3-1-2-14(12-16)18-25-19(30-26-18)15-4-5-17(24-13-15)28-8-6-27(7-9-28)10-11-29/h1-5,12-13,29H,6-11H2
InChIKeyPPJGLPWHZQSUSM-UHFFFAOYSA-N
MW419.41 g/mol
LogP2.93
Rot. Bonds5

About 2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol

2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol (PubChem CID 70724909) has the molecular formula C20H20F3N5O2 and a molecular weight of 419.41 g/mol. Its IUPAC name is 2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol
PubChem CID70724909
Molecular FormulaC20H20F3N5O2
Molecular Weight419.41 g/mol
Exact Mass419.16
IUPAC Name2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)cn2)CC1
InChIInChI=1S/C20H20F3N5O2/c21-20(22,23)16-3-1-2-14(12-16)18-25-19(30-26-18)15-4-5-17(24-13-15)28-8-6-27(7-9-28)10-11-29/h1-5,12-13,29H,6-11H2
InChIKeyPPJGLPWHZQSUSM-UHFFFAOYSA-N
XLogP2.93
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol (CID 70724909) is 2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol is OCCN1CCN(c2ccc(-c3nc(-c4cccc(C(F)(F)F)c4)no3)cn2)CC1.
What is the InChIKey of 2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
The InChIKey is PPJGLPWHZQSUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O2/c21-20(22,23)16-3-1-2-14(12-16)18-25-19(30-26-18)15-4-5-17(24-13-15)28-8-6-27(7-9-28)10-11-29/h1-5,12-13,29H,6-11H2.
What are the key properties of 2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol?
2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol has a molecular weight of 419.41 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 70724909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).