3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea

C20H18F2N8O3 — CID 162722020

About 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea

3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea (PubChem CID 162722020) has the molecular formula C20H18F2N8O3 and a molecular weight of 456.41 g/mol. Its IUPAC name is 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea
• PubChem CID: 162722020
• Molecular Formula: C20H18F2N8O3
• Molecular Weight: 456.41 g/mol
• Exact Mass: 456.15
• IUPAC Name: 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea
• SMILES: CN(C)C(=O)Nc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1O
• InChI: InChI=1S/C20H18F2N8O3/c1-29(2)20(32)23-14-9-13(7-8-15(14)31)17-24-28-30(27-17)10-11-3-5-12(6-4-11)18-25-26-19(33-18)16(21)22/h3-9,16,31H,10H2,1-2H3,(H,23,32)
• InChIKey: LHFKKKLFVIITHQ-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 135.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.41
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea?

The IUPAC name of 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea (CID 162722020) is 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea?

The canonical SMILES for 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1O.

What is the InChIKey of 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea?

The InChIKey is LHFKKKLFVIITHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N8O3/c1-29(2)20(32)23-14-9-13(7-8-15(14)31)17-24-28-30(27-17)10-11-3-5-12(6-4-11)18-25-26-19(33-18)16(21)22/h3-9,16,31H,10H2,1-2H3,(H,23,32).

What are the key properties of 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea?

3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea has a molecular weight of 456.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea is sourced from PubChem (CID 162722020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).