2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

C18H23F3N4O — CID 160908687

IUPAC2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)N1CCN(Cc2ccc(C(F)(F)F)c(-c3nnco3)c2)CC1
InChIInChI=1S/C18H23F3N4O/c1-17(2,3)25-8-6-24(7-9-25)11-13-4-5-15(18(19,20)21)14(10-13)16-23-22-12-26-16/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeySQMGQQXRCKFBSG-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.67
Rot. Bonds3

About 2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole

2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (PubChem CID 160908687) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
PubChem CID160908687
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
SMILESCC(C)(C)N1CCN(Cc2ccc(C(F)(F)F)c(-c3nnco3)c2)CC1
InChIInChI=1S/C18H23F3N4O/c1-17(2,3)25-8-6-24(7-9-25)11-13-4-5-15(18(19,20)21)14(10-13)16-23-22-12-26-16/h4-5,10,12H,6-9,11H2,1-3H3
InChIKeySQMGQQXRCKFBSG-UHFFFAOYSA-N
XLogP3.67
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole (CID 160908687) is 2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is CC(C)(C)N1CCN(Cc2ccc(C(F)(F)F)c(-c3nnco3)c2)CC1.
What is the InChIKey of 2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
The InChIKey is SQMGQQXRCKFBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-17(2,3)25-8-6-24(7-9-25)11-13-4-5-15(18(19,20)21)14(10-13)16-23-22-12-26-16/h4-5,10,12H,6-9,11H2,1-3H3.
What are the key properties of 2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole?
2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole has a molecular weight of 368.40 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-tert-butylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 160908687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).