[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate

C16H19F3N2O5S — CID 2609049

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1)NCC(F)(F)F
InChIInChI=1S/C16H19F3N2O5S/c17-16(18,19)11-20-14(22)10-26-15(23)12-6-2-3-7-13(12)27(24,25)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-11H2,(H,20,22)
InChIKeyJWQWGVMWFJDUIZ-UHFFFAOYSA-N
MW408.40 g/mol
LogP1.70
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate (PubChem CID 2609049) has the molecular formula C16H19F3N2O5S and a molecular weight of 408.40 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate
PubChem CID2609049
Molecular FormulaC16H19F3N2O5S
Molecular Weight408.40 g/mol
Exact Mass408.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1)NCC(F)(F)F
InChIInChI=1S/C16H19F3N2O5S/c17-16(18,19)11-20-14(22)10-26-15(23)12-6-2-3-7-13(12)27(24,25)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-11H2,(H,20,22)
InChIKeyJWQWGVMWFJDUIZ-UHFFFAOYSA-N
XLogP1.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylbutylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 42470089
[2-(cyclopropylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806939
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806906
[2-(4-fluorophenyl)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806934
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806947
[2-(3-methylanilino)-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 7806936
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] naphthalene-1-carboxylate
CID 2445194
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2,3-dichlorobenzoate
CID 2446620
N-(2-amino-2-methylpropyl)-2-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119627285
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 30926889
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-piperidin-1-ylsulfonylbenzoate
CID 55311314
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(methylamino)benzoate
CID 2542769

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate (CID 2609049) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccccc1S(=O)(=O)N1CCCCC1)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate?
The InChIKey is JWQWGVMWFJDUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O5S/c17-16(18,19)11-20-14(22)10-26-15(23)12-6-2-3-7-13(12)27(24,25)21-8-4-1-5-9-21/h2-3,6-7H,1,4-5,8-11H2,(H,20,22).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate has a molecular weight of 408.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2609049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).