[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

C18H23F3N2O6S — CID 29253390

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1S(=O)(=O)N1CCCC[C@H]1C
InChIInChI=1S/C18H23F3N2O6S/c1-12-5-3-4-8-23(12)30(26,27)15-9-13(6-7-14(15)28-2)17(25)29-10-16(24)22-11-18(19,20)21/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyXVQOBPKHHUMVJV-GFCCVEGCSA-N
MW452.45 g/mol
LogP2.09
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 29253390) has the molecular formula C18H23F3N2O6S and a molecular weight of 452.45 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID29253390
Molecular FormulaC18H23F3N2O6S
Molecular Weight452.45 g/mol
Exact Mass452.12
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESCOc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1S(=O)(=O)N1CCCC[C@H]1C
InChIInChI=1S/C18H23F3N2O6S/c1-12-5-3-4-8-23(12)30(26,27)15-9-13(6-7-14(15)28-2)17(25)29-10-16(24)22-11-18(19,20)21/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,22,24)/t12-/m1/s1
InChIKeyXVQOBPKHHUMVJV-GFCCVEGCSA-N
XLogP2.09
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46791055
[2-(dimethylamino)-2-oxoethyl] 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7869574
[(2S)-1-methoxy-1-oxopropan-2-yl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51480092
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
4-methoxy-3-(2-methylpiperidin-1-yl)sulfonyl-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 46696547
N-cyclohexyl-N-ethyl-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24632509
phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818
4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonyl-N-prop-2-enylbenzamide
CID 9442145
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 29253390) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is COc1ccc(C(=O)OCC(=O)NCC(F)(F)F)cc1S(=O)(=O)N1CCCC[C@H]1C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is XVQOBPKHHUMVJV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23F3N2O6S/c1-12-5-3-4-8-23(12)30(26,27)15-9-13(6-7-14(15)28-2)17(25)29-10-16(24)22-11-18(19,20)21/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H,22,24)/t12-/m1/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 452.45 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 29253390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).