[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate

C19H15F6NO3S — CID 55371170

IUPAC[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(OCC(=O)N1CCCC1c1cccs1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F6NO3S/c20-18(21,22)12-7-11(8-13(9-12)19(23,24)25)17(28)29-10-16(27)26-5-1-3-14(26)15-4-2-6-30-15/h2,4,6-9,14H,1,3,5,10H2
InChIKeyNEJBIVOMQKCCEZ-UHFFFAOYSA-N
MW451.39 g/mol
LogP5.31
Rot. Bonds4

About [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 55371170) has the molecular formula C19H15F6NO3S and a molecular weight of 451.39 g/mol. Its IUPAC name is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID55371170
Molecular FormulaC19H15F6NO3S
Molecular Weight451.39 g/mol
Exact Mass451.07
IUPAC Name[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(OCC(=O)N1CCCC1c1cccs1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H15F6NO3S/c20-18(21,22)12-7-11(8-13(9-12)19(23,24)25)17(28)29-10-16(27)26-5-1-3-14(26)15-4-2-6-30-15/h2,4,6-9,14H,1,3,5,10H2
InChIKeyNEJBIVOMQKCCEZ-UHFFFAOYSA-N
XLogP5.31
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55371263
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-dimethoxy-4-methylbenzoate
CID 55371431
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 4-(methoxymethyl)benzoate
CID 47007738
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3-(dimethylsulfamoyl)benzoate
CID 55371209
2-[(2-methylpropan-2-yl)oxy]-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 112604716
2-(2-aminophenoxy)-1-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 61027407
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-amino-5-nitrobenzoate
CID 55371379
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 2-morpholin-4-yl-5-sulfamoylbenzoate
CID 55375113
4-amino-1-(2-thiophen-2-ylpyrrolidin-1-yl)butan-1-one
CID 60937933
1-(2-thiophen-2-ylpyrrolidin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55738650
ethyl 4-oxo-4-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butanoate
CID 95358126
ethyl 4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanoate
CID 60637327

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate (CID 55371170) is [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate is O=C(OCC(=O)N1CCCC1c1cccs1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is NEJBIVOMQKCCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO3S/c20-18(21,22)12-7-11(8-13(9-12)19(23,24)25)17(28)29-10-16(27)26-5-1-3-14(26)15-4-2-6-30-15/h2,4,6-9,14H,1,3,5,10H2.
What are the key properties of [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate?
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 451.39 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 55371170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).