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

C28H32F3N3O5 — CID 58074504

IUPACmethyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(CCC(F)(F)F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
InChIInChI=1S/C28H32F3N3O5/c1-38-25(36)10-6-3-7-17-32-26(37)23(15-16-28(29,30)31)21-13-11-20(12-14-21)18-34-24(35)19-39-27(33-34)22-8-4-2-5-9-22/h2,4-5,8-9,11-14,23H,3,6-7,10,15-19H2,1H3,(H,32,37)
InChIKeyRMYNZEODLVVQHO-UHFFFAOYSA-N
MW547.57 g/mol
LogP4.68
Rot. Bonds13

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

methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate (PubChem CID 58074504) has the molecular formula C28H32F3N3O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate
PubChem CID58074504
Molecular FormulaC28H32F3N3O5
Molecular Weight547.57 g/mol
Exact Mass547.23
IUPAC Namemethyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)C(CCC(F)(F)F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1
InChIInChI=1S/C28H32F3N3O5/c1-38-25(36)10-6-3-7-17-32-26(37)23(15-16-28(29,30)31)21-13-11-20(12-14-21)18-34-24(35)19-39-27(33-34)22-8-4-2-5-9-22/h2,4-5,8-9,11-14,23H,3,6-7,10,15-19H2,1H3,(H,32,37)
InChIKeyRMYNZEODLVVQHO-UHFFFAOYSA-N
XLogP4.68
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate?
The IUPAC name of methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate (CID 58074504) is methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)C(CCC(F)(F)F)c1ccc(CN2N=C(c3ccccc3)OCC2=O)cc1.
What is the InChIKey of methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate?
The InChIKey is RMYNZEODLVVQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5/c1-38-25(36)10-6-3-7-17-32-26(37)23(15-16-28(29,30)31)21-13-11-20(12-14-21)18-34-24(35)19-39-27(33-34)22-8-4-2-5-9-22/h2,4-5,8-9,11-14,23H,3,6-7,10,15-19H2,1H3,(H,32,37).
What are the key properties of methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate?
methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate has a molecular weight of 547.57 g/mol, XLogP of 4.68, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5,5,5-trifluoro-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]pentanoyl]amino]hexanoate is sourced from PubChem (CID 58074504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).