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

C20H24F3N3O6S — CID 29364100

IUPAC(2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one
SMILESC[C@@H]1CC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C20H24F3N3O6S/c1-13-9-18(27)16(17(13)12-26(29)30)11-19(28)24-5-7-25(8-6-24)33(31,32)15-4-2-3-14(10-15)20(21,22)23/h2-4,10,13,16-17H,5-9,11-12H2,1H3/t13-,16+,17-/m1/s1
InChIKeyDRHWYVUTMJLBFU-XOKHGSTOSA-N
MW491.49 g/mol
LogP2.05
Rot. Bonds6

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

(2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one (PubChem CID 29364100) has the molecular formula C20H24F3N3O6S and a molecular weight of 491.49 g/mol. Its IUPAC name is (2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one
PubChem CID29364100
Molecular FormulaC20H24F3N3O6S
Molecular Weight491.49 g/mol
Exact Mass491.13
IUPAC Name(2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one
SMILESC[C@@H]1CC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C20H24F3N3O6S/c1-13-9-18(27)16(17(13)12-26(29)30)11-19(28)24-5-7-25(8-6-24)33(31,32)15-4-2-3-14(10-15)20(21,22)23/h2-4,10,13,16-17H,5-9,11-12H2,1H3/t13-,16+,17-/m1/s1
InChIKeyDRHWYVUTMJLBFU-XOKHGSTOSA-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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Related Compounds

(2S,3S,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one
CID 124742233
2-(4-methylpiperidin-1-yl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 78822372
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067
[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 51950856
N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]methanesulfonamide
CID 55605549
2-(2-chlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 52897146
(3-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925108
cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294
3-methyl-N-[3-oxo-3-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]benzamide
CID 26870185
3-(3-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 34378609
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one?
The IUPAC name of (2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one (CID 29364100) is (2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one.
What is the SMILES notation for (2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one?
The canonical SMILES for (2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one is C[C@@H]1CC(=O)[C@@H](CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[C@@H]1C[N+](=O)[O-].
What is the InChIKey of (2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one?
The InChIKey is DRHWYVUTMJLBFU-XOKHGSTOSA-N. The full InChI is InChI=1S/C20H24F3N3O6S/c1-13-9-18(27)16(17(13)12-26(29)30)11-19(28)24-5-7-25(8-6-24)33(31,32)15-4-2-3-14(10-15)20(21,22)23/h2-4,10,13,16-17H,5-9,11-12H2,1H3/t13-,16+,17-/m1/s1.
What are the key properties of (2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one?
(2S,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(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,3R,4R)-4-methyl-3-(nitromethyl)-2-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]cyclopentan-1-one is sourced from PubChem (CID 29364100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).