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

C32H40F3N3O6S — CID 67187036

IUPACethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
SMILESCCCCCCCCCCCc1noc(-c2cccc(CN(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C(=O)OCC)c2)n1
InChIInChI=1S/C32H40F3N3O6S/c1-3-5-6-7-8-9-10-11-12-16-28-36-29(44-37-28)26-15-13-14-25(21-26)23-38(30(39)31(40)43-4-2)22-24-17-19-27(20-18-24)45(41,42)32(33,34)35/h13-15,17-21H,3-12,16,22-23H2,1-2H3
InChIKeySFTLYFKEXOXKII-UHFFFAOYSA-N
MW651.75 g/mol
LogP7.20
Rot. Bonds17

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

ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate (PubChem CID 67187036) has the molecular formula C32H40F3N3O6S and a molecular weight of 651.75 g/mol. Its IUPAC name is ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
PubChem CID67187036
Molecular FormulaC32H40F3N3O6S
Molecular Weight651.75 g/mol
Exact Mass651.26
IUPAC Nameethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
SMILESCCCCCCCCCCCc1noc(-c2cccc(CN(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C(=O)OCC)c2)n1
InChIInChI=1S/C32H40F3N3O6S/c1-3-5-6-7-8-9-10-11-12-16-28-36-29(44-37-28)26-15-13-14-25(21-26)23-38(30(39)31(40)43-4-2)22-24-17-19-27(20-18-24)45(41,42)32(33,34)35/h13-15,17-21H,3-12,16,22-23H2,1-2H3
InChIKeySFTLYFKEXOXKII-UHFFFAOYSA-N
XLogP7.20
TPSA119.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.75
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate (CID 67187036) is ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)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-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate is CCCCCCCCCCCc1noc(-c2cccc(CN(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C(=O)OCC)c2)n1.
What is the InChIKey of ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
The InChIKey is SFTLYFKEXOXKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O6S/c1-3-5-6-7-8-9-10-11-12-16-28-36-29(44-37-28)26-15-13-14-25(21-26)23-38(30(39)31(40)43-4-2)22-24-17-19-27(20-18-24)45(41,42)32(33,34)35/h13-15,17-21H,3-12,16,22-23H2,1-2H3.
What are the key properties of ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate has a molecular weight of 651.75 g/mol, XLogP of 7.20, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 67187036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).