[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

C19H24F3N3O6S — CID 27368192

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)CC2)cc1C
InChIInChI=1S/C19H24F3N3O6S/c1-12-3-4-15(9-13(12)2)32(29,30)25-7-5-14(6-8-25)17(27)31-10-16(26)24-18(28)23-11-19(20,21)22/h3-4,9,14H,5-8,10-11H2,1-2H3,(H2,23,24,26,28)
InChIKeyDSTCUMBFTNKDTF-UHFFFAOYSA-N
MW479.48 g/mol
LogP1.64
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 27368192) has the molecular formula C19H24F3N3O6S and a molecular weight of 479.48 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID27368192
Molecular FormulaC19H24F3N3O6S
Molecular Weight479.48 g/mol
Exact Mass479.13
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)CC2)cc1C
InChIInChI=1S/C19H24F3N3O6S/c1-12-3-4-15(9-13(12)2)32(29,30)25-7-5-14(6-8-25)17(27)31-10-16(26)24-18(28)23-11-19(20,21)22/h3-4,9,14H,5-8,10-11H2,1-2H3,(H2,23,24,26,28)
InChIKeyDSTCUMBFTNKDTF-UHFFFAOYSA-N
XLogP1.64
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate (CID 27368192) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCC(=O)NC(=O)NCC(F)(F)F)CC2)cc1C.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is DSTCUMBFTNKDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O6S/c1-12-3-4-15(9-13(12)2)32(29,30)25-7-5-14(6-8-25)17(27)31-10-16(26)24-18(28)23-11-19(20,21)22/h3-4,9,14H,5-8,10-11H2,1-2H3,(H2,23,24,26,28).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 479.48 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 27368192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).