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

C21H19F3N8O — CID 162722102

IUPAC2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1N1CCNCC1
InChIInChI=1S/C21H19F3N8O/c22-16-11-15(5-6-17(16)31-9-7-25-8-10-31)19-26-30-32(29-19)12-13-1-3-14(4-2-13)20-27-28-21(33-20)18(23)24/h1-6,11,18,25H,7-10,12H2
InChIKeyUUXZZJFUQNZLKE-UHFFFAOYSA-N
MW456.43 g/mol
LogP2.92
Rot. Bonds6

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

2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722102) has the molecular formula C21H19F3N8O and a molecular weight of 456.43 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722102
Molecular FormulaC21H19F3N8O
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1N1CCNCC1
InChIInChI=1S/C21H19F3N8O/c22-16-11-15(5-6-17(16)31-9-7-25-8-10-31)19-26-30-32(29-19)12-13-1-3-14(4-2-13)20-27-28-21(33-20)18(23)24/h1-6,11,18,25H,7-10,12H2
InChIKeyUUXZZJFUQNZLKE-UHFFFAOYSA-N
XLogP2.92
TPSA97.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162722102) is 2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is Fc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1N1CCNCC1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is UUXZZJFUQNZLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8O/c22-16-11-15(5-6-17(16)31-9-7-25-8-10-31)19-26-30-32(29-19)12-13-1-3-14(4-2-13)20-27-28-21(33-20)18(23)24/h1-6,11,18,25H,7-10,12H2.
What are the key properties of 2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 456.43 g/mol, XLogP of 2.92, 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-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).