[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

C22H22F4N2O5S — CID 4831290

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C22H22F4N2O5S/c23-17-7-5-15(6-8-17)13-27-20(29)14-33-21(30)16-9-11-28(12-10-16)34(31,32)19-4-2-1-3-18(19)22(24,25)26/h1-8,16H,9-14H2,(H,27,29)
InChIKeyIDFOBVTYXQNKLI-UHFFFAOYSA-N
MW502.49 g/mol
LogP3.10
Rot. Bonds7

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 4831290) has the molecular formula C22H22F4N2O5S and a molecular weight of 502.49 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID4831290
Molecular FormulaC22H22F4N2O5S
Molecular Weight502.49 g/mol
Exact Mass502.12
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate
SMILESO=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCc1ccc(F)cc1
InChIInChI=1S/C22H22F4N2O5S/c23-17-7-5-15(6-8-17)13-27-20(29)14-33-21(30)16-9-11-28(12-10-16)34(31,32)19-4-2-1-3-18(19)22(24,25)26/h1-8,16H,9-14H2,(H,27,29)
InChIKeyIDFOBVTYXQNKLI-UHFFFAOYSA-N
XLogP3.10
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate (CID 4831290) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is IDFOBVTYXQNKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N2O5S/c23-17-7-5-15(6-8-17)13-27-20(29)14-33-21(30)16-9-11-28(12-10-16)34(31,32)19-4-2-1-3-18(19)22(24,25)26/h1-8,16H,9-14H2,(H,27,29).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 502.49 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 4831290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).