[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

C18H21F3N2O7S — CID 4830939

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C18H21F3N2O7S/c1-29-17(26)13-4-2-3-5-14(13)31(27,28)23-8-6-12(7-9-23)16(25)30-10-15(24)22-11-18(19,20)21/h2-5,12H,6-11H2,1H3,(H,22,24)
InChIKeyQDDFRUZWEAHKJK-UHFFFAOYSA-N
MW466.43 g/mol
LogP1.10
Rot. Bonds7

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 4830939) has the molecular formula C18H21F3N2O7S and a molecular weight of 466.43 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID4830939
Molecular FormulaC18H21F3N2O7S
Molecular Weight466.43 g/mol
Exact Mass466.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C18H21F3N2O7S/c1-29-17(26)13-4-2-3-5-14(13)31(27,28)23-8-6-12(7-9-23)16(25)30-10-15(24)22-11-18(19,20)21/h2-5,12H,6-11H2,1H3,(H,22,24)
InChIKeyQDDFRUZWEAHKJK-UHFFFAOYSA-N
XLogP1.10
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate (CID 4830939) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)OCC(=O)NCC(F)(F)F)CC1.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is QDDFRUZWEAHKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O7S/c1-29-17(26)13-4-2-3-5-14(13)31(27,28)23-8-6-12(7-9-23)16(25)30-10-15(24)22-11-18(19,20)21/h2-5,12H,6-11H2,1H3,(H,22,24).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 466.43 g/mol, XLogP of 1.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4830939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).