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

C35H38F3N3O5 — CID 58136418

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

tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate (PubChem CID 58136418) has the molecular formula C35H38F3N3O5 and a molecular weight of 637.70 g/mol. Its IUPAC name is tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate
• PubChem CID: 58136418
• Molecular Formula: C35H38F3N3O5
• Molecular Weight: 637.70 g/mol
• Exact Mass: 637.28
• IUPAC Name: tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate
• SMILES: Cc1c(CCC(=O)OC(C)(C)C)cccc1NC(=O)C(c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(C)C(F)(F)F
• InChI: InChI=1S/C35H38F3N3O5/c1-22-25(18-19-30(43)46-34(3,4)5)12-9-13-28(22)39-32(44)31(23(2)35(36,37)38)26-16-14-24(15-17-26)20-41-29(42)21-45-33(40-41)27-10-7-6-8-11-27/h6-17,23,31H,18-21H2,1-5H3,(H,39,44)
• InChIKey: UZPQSMGRBUHJIQ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.70
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate (CID 58136418) is tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate.

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

The canonical SMILES for tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate is Cc1c(CCC(=O)OC(C)(C)C)cccc1NC(=O)C(c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1)C(C)C(F)(F)F.

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

The InChIKey is UZPQSMGRBUHJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3N3O5/c1-22-25(18-19-30(43)46-34(3,4)5)12-9-13-28(22)39-32(44)31(23(2)35(36,37)38)26-16-14-24(15-17-26)20-41-29(42)21-45-33(40-41)27-10-7-6-8-11-27/h6-17,23,31H,18-21H2,1-5H3,(H,39,44).

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

tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate has a molecular weight of 637.70 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-methyl-3-[[4,4,4-trifluoro-3-methyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]butanoyl]amino]phenyl]propanoate is sourced from PubChem (CID 58136418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).