tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate

C29H37FN6O4 — CID 162725315

About tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 162725315) has the molecular formula C29H37FN6O4 and a molecular weight of 552.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 162725315
• Molecular Formula: C29H37FN6O4
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.29
• IUPAC Name: tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
• SMILES: Cc1cc(-c2c(F)cncc2N2CCN(C(=O)OC(C)(C)C)CC2)ccc1CNC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C29H37FN6O4/c1-18-14-19(8-9-20(18)15-32-25(37)24-33-26(40-34-24)28(2,3)4)23-21(30)16-31-17-22(23)35-10-12-36(13-11-35)27(38)39-29(5,6)7/h8-9,14,16-17H,10-13,15H2,1-7H3,(H,32,37)
• InChIKey: WXAANJSUBUZCEN-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 113.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate (CID 162725315) is tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate is Cc1cc(-c2c(F)cncc2N2CCN(C(=O)OC(C)(C)C)CC2)ccc1CNC(=O)c1noc(C(C)(C)C)n1.

What is the InChIKey of tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate?

The InChIKey is WXAANJSUBUZCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4/c1-18-14-19(8-9-20(18)15-32-25(37)24-33-26(40-34-24)28(2,3)4)23-21(30)16-31-17-22(23)35-10-12-36(13-11-35)27(38)39-29(5,6)7/h8-9,14,16-17H,10-13,15H2,1-7H3,(H,32,37).

What are the key properties of tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[[(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)amino]methyl]-3-methylphenyl]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 162725315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).