1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone

C17H22F3N3O5S — CID 98768511

IUPAC1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone
SMILESCC[C@@H]1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])[C@@H](CC)CN1C(C)=O
InChIInChI=1S/C17H22F3N3O5S/c1-4-12-10-22(13(5-2)9-21(12)11(3)24)15-7-6-14(8-16(15)23(25)26)29(27,28)17(18,19)20/h6-8,12-13H,4-5,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyPPXHTLFNVFVMCL-OLZOCXBDSA-N
MW437.44 g/mol
LogP3.11
Rot. Bonds5

About 1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone

1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 98768511) has the molecular formula C17H22F3N3O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is 1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone
PubChem CID98768511
Molecular FormulaC17H22F3N3O5S
Molecular Weight437.44 g/mol
Exact Mass437.12
IUPAC Name1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone
SMILESCC[C@@H]1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])[C@@H](CC)CN1C(C)=O
InChIInChI=1S/C17H22F3N3O5S/c1-4-12-10-22(13(5-2)9-21(12)11(3)24)15-7-6-14(8-16(15)23(25)26)29(27,28)17(18,19)20/h6-8,12-13H,4-5,9-10H2,1-3H3/t12-,13+/m1/s1
InChIKeyPPXHTLFNVFVMCL-OLZOCXBDSA-N
XLogP3.11
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 53.11
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

(2R)-2-ethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]morpholine
CID 36722781
1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-3-carboxamide
CID 60507617
N-cyclopropyl-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 133381236
(4-methylphenyl)-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]methanone
CID 60505995
4-(2-methylpyrrolidin-1-yl)-1-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperidine
CID 133396059
4-methyl-6-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 133364448
(2S)-2-ethyl-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 9186727
1-[(2R,5S)-2,5-diethyl-4-(2-nitrophenyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 124844307
2-nitro-N-pentan-3-yl-4-(trifluoromethylsulfonyl)aniline
CID 55346492
1-methoxy-2-nitro-4-(trifluoromethylsulfonyl)benzene
CID 1380916
1-[4-(5-ethyl-2-methylmorpholin-4-yl)-3-nitrophenyl]ethanol
CID 61424541
2-[(S)-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]sulfinyl]acetic acid
CID 11863376

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone (CID 98768511) is 1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone is CC[C@@H]1CN(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])[C@@H](CC)CN1C(C)=O.
What is the InChIKey of 1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is PPXHTLFNVFVMCL-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22F3N3O5S/c1-4-12-10-22(13(5-2)9-21(12)11(3)24)15-7-6-14(8-16(15)23(25)26)29(27,28)17(18,19)20/h6-8,12-13H,4-5,9-10H2,1-3H3/t12-,13+/m1/s1.
What are the key properties of 1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone?
1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 437.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-2,5-diethyl-4-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 98768511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).