2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C9H13F3N4O — CID 112721905

IUPAC2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCN1CCN(Cc2nnc(C(F)(F)F)o2)CC1
InChIInChI=1S/C9H13F3N4O/c1-15-2-4-16(5-3-15)6-7-13-14-8(17-7)9(10,11)12/h2-6H2,1H3
InChIKeySXEHYXGZUKPDMV-UHFFFAOYSA-N
MW250.22 g/mol
LogP0.84
Rot. Bonds2

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

2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 112721905) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID112721905
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCN1CCN(Cc2nnc(C(F)(F)F)o2)CC1
InChIInChI=1S/C9H13F3N4O/c1-15-2-4-16(5-3-15)6-7-13-14-8(17-7)9(10,11)12/h2-6H2,1H3
InChIKeySXEHYXGZUKPDMV-UHFFFAOYSA-N
XLogP0.84
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 112721905) is 2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CN1CCN(Cc2nnc(C(F)(F)F)o2)CC1.
What is the InChIKey of 2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is SXEHYXGZUKPDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-15-2-4-16(5-3-15)6-7-13-14-8(17-7)9(10,11)12/h2-6H2,1H3.
What are the key properties of 2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 250.22 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 112721905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).