2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole

C21H20F2N8O — CID 162722795

IUPAC2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc(N5CCNCC5)cc4)n3)cc2)o1
InChIInChI=1S/C21H20F2N8O/c22-18(23)21-27-26-20(32-21)16-3-1-14(2-4-16)13-31-28-19(25-29-31)15-5-7-17(8-6-15)30-11-9-24-10-12-30/h1-8,18,24H,9-13H2
InChIKeyTTXQSHDBNFHZCC-UHFFFAOYSA-N
MW438.44 g/mol
LogP2.79
Rot. Bonds6

About 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722795) has the molecular formula C21H20F2N8O and a molecular weight of 438.44 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722795
Molecular FormulaC21H20F2N8O
Molecular Weight438.44 g/mol
Exact Mass438.17
IUPAC Name2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc(N5CCNCC5)cc4)n3)cc2)o1
InChIInChI=1S/C21H20F2N8O/c22-18(23)21-27-26-20(32-21)16-3-1-14(2-4-16)13-31-28-19(25-29-31)15-5-7-17(8-6-15)30-11-9-24-10-12-30/h1-8,18,24H,9-13H2
InChIKeyTTXQSHDBNFHZCC-UHFFFAOYSA-N
XLogP2.79
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole with MolForge

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Related Compounds

US10464911, Example 3
CID 126508324
US10464911, Example 23
CID 126508483
US10464911, Example 11
CID 126508931
US10464911, Example 19
CID 126509346
2-(Difluoromethyl)-5-[4-[[5-[4-(piperidin-1-ylmethyl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162721981
N-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl]morpholine-4-carboxamide
CID 162721999
4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 162722049
6-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]spiro[1,4-dihydroquinoxaline-3,1'-cyclopentane]-2-one
CID 162722096
2-(Difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722102
2-Amino-5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]benzamide
CID 162722112
3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-N-(1-methylpiperidin-4-yl)benzamide
CID 162722157
7-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 162722214

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162722795) is 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is FC(F)c1nnc(-c2ccc(Cn3nnc(-c4ccc(N5CCNCC5)cc4)n3)cc2)o1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is TTXQSHDBNFHZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O/c22-18(23)21-27-26-20(32-21)16-3-1-14(2-4-16)13-31-28-19(25-29-31)15-5-7-17(8-6-15)30-11-9-24-10-12-30/h1-8,18,24H,9-13H2.
What are the key properties of 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 438.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[5-(4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).