6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid

C27H30F3N3O5 — CID 58074553

IUPAC6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C(CCC(F)(F)F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
InChIInChI=1S/C27H30F3N3O5/c28-27(29,30)15-14-22(25(37)31-16-6-2-5-9-24(35)36)20-12-10-19(11-13-20)17-33-23(34)18-38-26(32-33)21-7-3-1-4-8-21/h1,3-4,7-8,10-13,22H,2,5-6,9,14-18H2,(H,31,37)(H,35,36)
InChIKeyAADJXEMPAGKSGN-UHFFFAOYSA-N
MW533.55 g/mol
LogP4.59
Rot. Bonds13

About 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid

6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid (PubChem CID 58074553) has the molecular formula C27H30F3N3O5 and a molecular weight of 533.55 g/mol. Its IUPAC name is 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid
PubChem CID58074553
Molecular FormulaC27H30F3N3O5
Molecular Weight533.55 g/mol
Exact Mass533.21
IUPAC Name6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)C(CCC(F)(F)F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
InChIInChI=1S/C27H30F3N3O5/c28-27(29,30)15-14-22(25(37)31-16-6-2-5-9-24(35)36)20-12-10-19(11-13-20)17-33-23(34)18-38-26(32-33)21-7-3-1-4-8-21/h1,3-4,7-8,10-13,22H,2,5-6,9,14-18H2,(H,31,37)(H,35,36)
InChIKeyAADJXEMPAGKSGN-UHFFFAOYSA-N
XLogP4.59
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid (CID 58074553) is 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid is O=C(O)CCCCCNC(=O)C(CCC(F)(F)F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1.
What is the InChIKey of 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid?
The InChIKey is AADJXEMPAGKSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O5/c28-27(29,30)15-14-22(25(37)31-16-6-2-5-9-24(35)36)20-12-10-19(11-13-20)17-33-23(34)18-38-26(32-33)21-7-3-1-4-8-21/h1,3-4,7-8,10-13,22H,2,5-6,9,14-18H2,(H,31,37)(H,35,36).
What are the key properties of 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid?
6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid has a molecular weight of 533.55 g/mol, XLogP of 4.59, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 58074553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).