1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione

C19H23F3N4O5S — CID 46458309

IUPAC1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)C1=O
InChIInChI=1S/C19H23F3N4O5S/c1-2-23-6-7-25(18(29)17(23)28)13-16(27)24-8-10-26(11-9-24)32(30,31)15-5-3-4-14(12-15)19(20,21)22/h3-5,12H,2,6-11,13H2,1H3
InChIKeyAABDPRKPNFVVCL-UHFFFAOYSA-N
MW476.48 g/mol
LogP0.23
Rot. Bonds5

About 1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione

1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione (PubChem CID 46458309) has the molecular formula C19H23F3N4O5S and a molecular weight of 476.48 g/mol. Its IUPAC name is 1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione
PubChem CID46458309
Molecular FormulaC19H23F3N4O5S
Molecular Weight476.48 g/mol
Exact Mass476.13
IUPAC Name1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione
SMILESCCN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)C1=O
InChIInChI=1S/C19H23F3N4O5S/c1-2-23-6-7-25(18(29)17(23)28)13-16(27)24-8-10-26(11-9-24)32(30,31)15-5-3-4-14(12-15)19(20,21)22/h3-5,12H,2,6-11,13H2,1H3
InChIKeyAABDPRKPNFVVCL-UHFFFAOYSA-N
XLogP0.23
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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4-methyl-N,N-bis[2-(4-morpholinyl)-2-oxoethyl]benzenesulfonamide (non-preferred name)
CID 2204445
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one
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2-[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-1-(4,4-difluoropiperidin-1-yl)propan-1-one
CID 162652927
1-[4-[1-[2-(Trifluoromethyl)phenyl]sulfonylpiperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 2394568
2-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylethanone
CID 2815599
CB1R antagonist 1
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1-(4-Tosylpiperazin-1-yl)ethanone
CID 882306
1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 2591961
4-[(4-Fluoro-3-methylphenyl)sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione
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(E)-3-phenyl-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 6212515

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione (CID 46458309) is 1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione is CCN1CCN(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione?
The InChIKey is AABDPRKPNFVVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O5S/c1-2-23-6-7-25(18(29)17(23)28)13-16(27)24-8-10-26(11-9-24)32(30,31)15-5-3-4-14(12-15)19(20,21)22/h3-5,12H,2,6-11,13H2,1H3.
What are the key properties of 1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione?
1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione has a molecular weight of 476.48 g/mol, XLogP of 0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]piperazine-2,3-dione is sourced from PubChem (CID 46458309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).