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

C23H20F4N8O3 — CID 169049682

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

[2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] piperidine-1-carboxylate (PubChem CID 169049682) has the molecular formula C23H20F4N8O3 and a molecular weight of 532.46 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] piperidine-1-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] piperidine-1-carboxylate
• PubChem CID: 169049682
• Molecular Formula: C23H20F4N8O3
• Molecular Weight: 532.46 g/mol
• Exact Mass: 532.16
• IUPAC Name: [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] piperidine-1-carboxylate
• SMILES: Nc1cc(-c2nnn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)n2)ccc1OC(=O)N1CCCCC1
• InChI: InChI=1S/C23H20F4N8O3/c24-15-8-13(21-30-31-22(38-21)19(26)27)9-16(25)14(15)11-35-32-20(29-33-35)12-4-5-18(17(28)10-12)37-23(36)34-6-2-1-3-7-34/h4-5,8-10,19H,1-3,6-7,11,28H2
• InChIKey: RVOLNQYUBLLMTA-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 138.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.46
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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] piperidine-1-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] piperidine-1-carboxylate (CID 169049682) is [2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] piperidine-1-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] piperidine-1-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] piperidine-1-carboxylate is Nc1cc(-c2nnn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)n2)ccc1OC(=O)N1CCCCC1.

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] piperidine-1-carboxylate?

The InChIKey is RVOLNQYUBLLMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F4N8O3/c24-15-8-13(21-30-31-22(38-21)19(26)27)9-16(25)14(15)11-35-32-20(29-33-35)12-4-5-18(17(28)10-12)37-23(36)34-6-2-1-3-7-34/h4-5,8-10,19H,1-3,6-7,11,28H2.

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] piperidine-1-carboxylate?

[2-amino-4-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl] piperidine-1-carboxylate has a molecular weight of 532.46 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 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] piperidine-1-carboxylate is sourced from PubChem (CID 169049682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).