6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane

C24H22F2N6O2 — CID 162443315

IUPAC6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc(CN5CC6(COC6)C5)cc4)nn3)cc2)o1
InChIInChI=1S/C24H22F2N6O2/c25-21(26)23-29-28-22(34-23)19-7-3-17(4-8-19)10-32-11-20(27-30-32)18-5-1-16(2-6-18)9-31-12-24(13-31)14-33-15-24/h1-8,11,21H,9-10,12-15H2
InChIKeyYDDIOHQVFJOOSE-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.81
Rot. Bonds7

About 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane

6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 162443315) has the molecular formula C24H22F2N6O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
PubChem CID162443315
Molecular FormulaC24H22F2N6O2
Molecular Weight464.48 g/mol
Exact Mass464.18
IUPAC Name6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
SMILESFC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc(CN5CC6(COC6)C5)cc4)nn3)cc2)o1
InChIInChI=1S/C24H22F2N6O2/c25-21(26)23-29-28-22(34-23)19-7-3-17(4-8-19)10-32-11-20(27-30-32)18-5-1-16(2-6-18)9-31-12-24(13-31)14-33-15-24/h1-8,11,21H,9-10,12-15H2
InChIKeyYDDIOHQVFJOOSE-UHFFFAOYSA-N
XLogP3.81
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
The IUPAC name of 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane (CID 162443315) is 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
The canonical SMILES for 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane is FC(F)c1nnc(-c2ccc(Cn3cc(-c4ccc(CN5CC6(COC6)C5)cc4)nn3)cc2)o1.
What is the InChIKey of 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
The InChIKey is YDDIOHQVFJOOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N6O2/c25-21(26)23-29-28-22(34-23)19-7-3-17(4-8-19)10-32-11-20(27-30-32)18-5-1-16(2-6-18)9-31-12-24(13-31)14-33-15-24/h1-8,11,21H,9-10,12-15H2.
What are the key properties of 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane?
6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 464.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 162443315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).