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

C22H22F2N8O — CID 162722755

IUPAC2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCN1CCN(c2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cc2)CC1
InChIInChI=1S/C22H22F2N8O/c1-30-10-12-31(13-11-30)18-8-6-16(7-9-18)20-25-29-32(28-20)14-15-2-4-17(5-3-15)21-26-27-22(33-21)19(23)24/h2-9,19H,10-14H2,1H3
InChIKeyULTBTTNHWYTGFM-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.13
Rot. Bonds6

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

2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162722755) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162722755
Molecular FormulaC22H22F2N8O
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCN1CCN(c2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cc2)CC1
InChIInChI=1S/C22H22F2N8O/c1-30-10-12-31(13-11-30)18-8-6-16(7-9-18)20-25-29-32(28-20)14-15-2-4-17(5-3-15)21-26-27-22(33-21)19(23)24/h2-9,19H,10-14H2,1H3
InChIKeyULTBTTNHWYTGFM-UHFFFAOYSA-N
XLogP3.13
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162722755) is 2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is CN1CCN(c2ccc(-c3nnn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)n3)cc2)CC1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is ULTBTTNHWYTGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N8O/c1-30-10-12-31(13-11-30)18-8-6-16(7-9-18)20-25-29-32(28-20)14-15-2-4-17(5-3-15)21-26-27-22(33-21)19(23)24/h2-9,19H,10-14H2,1H3.
What are the key properties of 2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 452.47 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[5-[4-(4-methylpiperazin-1-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162722755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).