2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

C14H15F4N5O — CID 172904921

IUPAC2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCC1CN(Cc2nnc(C(F)(F)F)o2)CCN1c1cccc(F)n1
InChIInChI=1S/C14H15F4N5O/c1-9-7-22(8-12-20-21-13(24-12)14(16,17)18)5-6-23(9)11-4-2-3-10(15)19-11/h2-4,9H,5-8H2,1H3
InChIKeyZYNYUUZGSAIHEJ-UHFFFAOYSA-N
MW345.30 g/mol
LogP2.33
Rot. Bonds3

About 2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole

2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (PubChem CID 172904921) has the molecular formula C14H15F4N5O and a molecular weight of 345.30 g/mol. Its IUPAC name is 2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
PubChem CID172904921
Molecular FormulaC14H15F4N5O
Molecular Weight345.30 g/mol
Exact Mass345.12
IUPAC Name2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
SMILESCC1CN(Cc2nnc(C(F)(F)F)o2)CCN1c1cccc(F)n1
InChIInChI=1S/C14H15F4N5O/c1-9-7-22(8-12-20-21-13(24-12)14(16,17)18)5-6-23(9)11-4-2-3-10(15)19-11/h2-4,9H,5-8H2,1H3
InChIKeyZYNYUUZGSAIHEJ-UHFFFAOYSA-N
XLogP2.33
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole (CID 172904921) is 2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is CC1CN(Cc2nnc(C(F)(F)F)o2)CCN1c1cccc(F)n1.
What is the InChIKey of 2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
The InChIKey is ZYNYUUZGSAIHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N5O/c1-9-7-22(8-12-20-21-13(24-12)14(16,17)18)5-6-23(9)11-4-2-3-10(15)19-11/h2-4,9H,5-8H2,1H3.
What are the key properties of 2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole?
2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole has a molecular weight of 345.30 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-fluoro-2-pyridinyl)-3-methylpiperazin-1-yl]methyl]-5-(trifluoromethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 172904921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).