ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate

C32H40F3N3O4 — CID 67186670

IUPACethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
SMILESCCCCCCCCCCCc1noc(-c2cccc(CN(Cc3cccc(C(F)(F)F)c3)C(=O)C(=O)OCC)c2)n1
InChIInChI=1S/C32H40F3N3O4/c1-3-5-6-7-8-9-10-11-12-19-28-36-29(42-37-28)26-17-13-15-24(20-26)22-38(30(39)31(40)41-4-2)23-25-16-14-18-27(21-25)32(33,34)35/h13-18,20-21H,3-12,19,22-23H2,1-2H3
InChIKeySNHHEXILKYGTDN-UHFFFAOYSA-N
MW587.68 g/mol
LogP7.92
Rot. Bonds16

About ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate

ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate (PubChem CID 67186670) has the molecular formula C32H40F3N3O4 and a molecular weight of 587.68 g/mol. Its IUPAC name is ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
PubChem CID67186670
Molecular FormulaC32H40F3N3O4
Molecular Weight587.68 g/mol
Exact Mass587.30
IUPAC Nameethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
SMILESCCCCCCCCCCCc1noc(-c2cccc(CN(Cc3cccc(C(F)(F)F)c3)C(=O)C(=O)OCC)c2)n1
InChIInChI=1S/C32H40F3N3O4/c1-3-5-6-7-8-9-10-11-12-19-28-36-29(42-37-28)26-17-13-15-24(20-26)22-38(30(39)31(40)41-4-2)23-25-16-14-18-27(21-25)32(33,34)35/h13-18,20-21H,3-12,19,22-23H2,1-2H3
InChIKeySNHHEXILKYGTDN-UHFFFAOYSA-N
XLogP7.92
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.68
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate (CID 67186670) is ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate is CCCCCCCCCCCc1noc(-c2cccc(CN(Cc3cccc(C(F)(F)F)c3)C(=O)C(=O)OCC)c2)n1.
What is the InChIKey of ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
The InChIKey is SNHHEXILKYGTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O4/c1-3-5-6-7-8-9-10-11-12-19-28-36-29(42-37-28)26-17-13-15-24(20-26)22-38(30(39)31(40)41-4-2)23-25-16-14-18-27(21-25)32(33,34)35/h13-18,20-21H,3-12,19,22-23H2,1-2H3.
What are the key properties of ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate has a molecular weight of 587.68 g/mol, XLogP of 7.92, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 67186670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).