tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate

C33H40F3N3O5 — CID 58074540

About tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate

tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate (PubChem CID 58074540) has the molecular formula C33H40F3N3O5 and a molecular weight of 615.69 g/mol. Its IUPAC name is tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate
• PubChem CID: 58074540
• Molecular Formula: C33H40F3N3O5
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.29
• IUPAC Name: tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate
• SMILES: CC(C(C(=O)NCCCCC1(C(=O)OC(C)(C)C)CC1)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F
• InChI: InChI=1S/C33H40F3N3O5/c1-22(33(34,35)36)27(28(41)37-19-9-8-16-32(17-18-32)30(42)44-31(2,3)4)24-14-12-23(13-15-24)20-39-26(40)21-43-29(38-39)25-10-6-5-7-11-25/h5-7,10-15,22,27H,8-9,16-21H2,1-4H3,(H,37,41)
• InChIKey: HNWUGVQBKWXLBE-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate?

The IUPAC name of tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate (CID 58074540) is tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate.

What is the SMILES notation for tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate?

The canonical SMILES for tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate is CC(C(C(=O)NCCCCC1(C(=O)OC(C)(C)C)CC1)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(F)(F)F.

What is the InChIKey of tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate?

The InChIKey is HNWUGVQBKWXLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3N3O5/c1-22(33(34,35)36)27(28(41)37-19-9-8-16-32(17-18-32)30(42)44-31(2,3)4)24-14-12-23(13-15-24)20-39-26(40)21-43-29(38-39)25-10-6-5-7-11-25/h5-7,10-15,22,27H,8-9,16-21H2,1-4H3,(H,37,41).

What are the key properties of tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate?

tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate has a molecular weight of 615.69 g/mol, XLogP of 6.10, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[4-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]butyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 58074540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).