5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C28H31F3N6O3 — CID 162725093

About 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 162725093) has the molecular formula C28H31F3N6O3 and a molecular weight of 556.59 g/mol. Its IUPAC name is 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 162725093
• Molecular Formula: C28H31F3N6O3
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.24
• IUPAC Name: 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2ccncc2N2CCN(C(=O)/C=C/C(F)(F)F)CC2)ccc1CNC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C28H31F3N6O3/c1-18-15-19(5-6-20(18)16-33-25(39)24-34-26(40-35-24)27(2,3)4)21-8-10-32-17-22(21)36-11-13-37(14-12-36)23(38)7-9-28(29,30)31/h5-10,15,17H,11-14,16H2,1-4H3,(H,33,39)/b9-7+
• InChIKey: NTCIRGOMUXIUAB-VQHVLOKHSA-N
• XLogP: 4.43
• TPSA: 104.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 162725093) is 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ccncc2N2CCN(C(=O)/C=C/C(F)(F)F)CC2)ccc1CNC(=O)c1noc(C(C)(C)C)n1.

What is the InChIKey of 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is NTCIRGOMUXIUAB-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H31F3N6O3/c1-18-15-19(5-6-20(18)16-33-25(39)24-34-26(40-35-24)27(2,3)4)21-8-10-32-17-22(21)36-11-13-37(14-12-36)23(38)7-9-28(29,30)31/h5-10,15,17H,11-14,16H2,1-4H3,(H,33,39)/b9-7+.

What are the key properties of 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[2-methyl-4-[3-[4-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-1-yl]-4-pyridinyl]phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 162725093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).