(2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one

C20H24F3N3O6S — CID 124742233

IUPAC(2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one
SMILESC[C@@H]1CC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C20H24F3N3O6S/c1-13-10-17(27)14(15(13)12-26(29)30)11-19(28)24-6-8-25(9-7-24)33(31,32)18-5-3-2-4-16(18)20(21,22)23/h2-5,13-15H,6-12H2,1H3/t13-,14+,15+/m1/s1
InChIKeyXGOFFLUEGCVONF-ILXRZTDVSA-N
MW491.49 g/mol
LogP2.05
Rot. Bonds6

About (2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one

(2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one (PubChem CID 124742233) has the molecular formula C20H24F3N3O6S and a molecular weight of 491.49 g/mol. Its IUPAC name is (2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one
PubChem CID124742233
Molecular FormulaC20H24F3N3O6S
Molecular Weight491.49 g/mol
Exact Mass491.13
IUPAC Name(2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one
SMILESC[C@@H]1CC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C20H24F3N3O6S/c1-13-10-17(27)14(15(13)12-26(29)30)11-19(28)24-6-8-25(9-7-24)33(31,32)18-5-3-2-4-16(18)20(21,22)23/h2-5,13-15H,6-12H2,1H3/t13-,14+,15+/m1/s1
InChIKeyXGOFFLUEGCVONF-ILXRZTDVSA-N
XLogP2.05
TPSA117.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.49
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one?
The IUPAC name of (2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one (CID 124742233) is (2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one.
What is the SMILES notation for (2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one?
The canonical SMILES for (2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one is C[C@@H]1CC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[C@H]1C[N+](=O)[O-].
What is the InChIKey of (2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one?
The InChIKey is XGOFFLUEGCVONF-ILXRZTDVSA-N. The full InChI is InChI=1S/C20H24F3N3O6S/c1-13-10-17(27)14(15(13)12-26(29)30)11-19(28)24-6-8-25(9-7-24)33(31,32)18-5-3-2-4-16(18)20(21,22)23/h2-5,13-15H,6-12H2,1H3/t13-,14+,15+/m1/s1.
What are the key properties of (2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one?
(2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one has a molecular weight of 491.49 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one is sourced from PubChem (CID 124742233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).