[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate

C18H16F3NO4S — CID 8014292

IUPAC[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO4S/c1-25-15-9-13(27-2)7-8-14(15)17(24)26-10-16(23)22-12-5-3-11(4-6-12)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyCWLCZJDATXEEAW-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.23
Rot. Bonds6

About [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate (PubChem CID 8014292) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
PubChem CID8014292
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate
SMILESCOc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3NO4S/c1-25-15-9-13(27-2)7-8-14(15)17(24)26-10-16(23)22-12-5-3-11(4-6-12)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyCWLCZJDATXEEAW-UHFFFAOYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014279
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8870123
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2673777
[2-(4-nitroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014654
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxybenzoate
CID 7485742
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768942
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014061
[2-(tert-butylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2693253
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014067
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 8014054
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
[2-(cyclopentylamino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2338053

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate (CID 8014292) is [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate is COc1cc(SC)ccc1C(=O)OCC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate?
The InChIKey is CWLCZJDATXEEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-25-15-9-13(27-2)7-8-14(15)17(24)26-10-16(23)22-12-5-3-11(4-6-12)18(19,20)21/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate?
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate has a molecular weight of 399.39 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 2-methoxy-4-methylsulfanylbenzoate is sourced from PubChem (CID 8014292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).