[2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate

C22H18F4N8O4 — CID 162722026

About [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate

[2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate (PubChem CID 162722026) has the molecular formula C22H18F4N8O4 and a molecular weight of 534.43 g/mol. Its IUPAC name is [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate
• PubChem CID: 162722026
• Molecular Formula: C22H18F4N8O4
• Molecular Weight: 534.43 g/mol
• Exact Mass: 534.14
• IUPAC Name: [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate
• SMILES: Nc1cc(-c2nnn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)n2)ccc1OC(=O)N1CCOCC1
• InChI: InChI=1S/C22H18F4N8O4/c23-14-7-12(20-29-30-21(38-20)18(25)26)8-15(24)13(14)10-34-31-19(28-32-34)11-1-2-17(16(27)9-11)37-22(35)33-3-5-36-6-4-33/h1-2,7-9,18H,3-6,10,27H2
• InChIKey: WPYHDWQWQBFBEP-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 147.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.43
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate?

The IUPAC name of [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate (CID 162722026) is [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate.

What is the SMILES notation for [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate?

The canonical SMILES for [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate is Nc1cc(-c2nnn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)n2)ccc1OC(=O)N1CCOCC1.

What is the InChIKey of [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate?

The InChIKey is WPYHDWQWQBFBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N8O4/c23-14-7-12(20-29-30-21(38-20)18(25)26)8-15(24)13(14)10-34-31-19(28-32-34)11-1-2-17(16(27)9-11)37-22(35)33-3-5-36-6-4-33/h1-2,7-9,18H,3-6,10,27H2.

What are the key properties of [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate?

[2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate has a molecular weight of 534.43 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 162722026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).