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

C32H40F3N3O6S — CID 67187110

IUPACethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
SMILESCCCCCCCCCCCc1noc(-c2ccc(CN(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C(=O)OCC)cc2)n1
InChIInChI=1S/C32H40F3N3O6S/c1-3-5-6-7-8-9-10-11-12-13-28-36-29(44-37-28)26-18-14-24(15-19-26)22-38(30(39)31(40)43-4-2)23-25-16-20-27(21-17-25)45(41,42)32(33,34)35/h14-21H,3-13,22-23H2,1-2H3
InChIKeyUBPAOPSLDOEOHF-UHFFFAOYSA-N
MW651.75 g/mol
LogP7.20
Rot. Bonds17

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

ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate (PubChem CID 67187110) 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-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
PubChem CID67187110
Molecular FormulaC32H40F3N3O6S
Molecular Weight651.75 g/mol
Exact Mass651.26
IUPAC Nameethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
SMILESCCCCCCCCCCCc1noc(-c2ccc(CN(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C(=O)OCC)cc2)n1
InChIInChI=1S/C32H40F3N3O6S/c1-3-5-6-7-8-9-10-11-12-13-28-36-29(44-37-28)26-18-14-24(15-19-26)22-38(30(39)31(40)43-4-2)23-25-16-20-27(21-17-25)45(41,42)32(33,34)35/h14-21H,3-13,22-23H2,1-2H3
InChIKeyUBPAOPSLDOEOHF-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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Related Compounds

ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
CID 67187036
ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
CID 67186670
2-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67186858
2-[1-benzothiophen-3-ylmethyl-[[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]-2-oxoacetic acid
CID 67185760
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 67187456
[[2-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91060449
[[3-(trifluoromethyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino] 2-oxoacetate
CID 91182563
2-oxo-2-[(3-phenylphenyl)methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetic acid
CID 67186319
N-[[4-(trifluoromethyl)phenyl]methyl]-1-[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine oxide
CID 87757597
1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 67187973
methyl 4-(3-butyl-1,2,4-oxadiazol-5-yl)benzoate
CID 59913410
N-butanoyloxy-1-[4-(3-octyl-1,2,4-oxadiazol-5-yl)phenyl]-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine oxide
CID 87302184

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate (CID 67187110) is ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(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-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate is CCCCCCCCCCCc1noc(-c2ccc(CN(Cc3ccc(S(=O)(=O)C(F)(F)F)cc3)C(=O)C(=O)OCC)cc2)n1.
What is the InChIKey of ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
The InChIKey is UBPAOPSLDOEOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O6S/c1-3-5-6-7-8-9-10-11-12-13-28-36-29(44-37-28)26-18-14-24(15-19-26)22-38(30(39)31(40)43-4-2)23-25-16-20-27(21-17-25)45(41,42)32(33,34)35/h14-21H,3-13,22-23H2,1-2H3.
What are the key properties of ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate?
ethyl 2-oxo-2-[[4-(trifluoromethylsulfonyl)phenyl]methyl-[[4-(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-[[4-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate is sourced from PubChem (CID 67187110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).