N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide

C16H20F3N3O4S — CID 9204189

IUPACN-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide
SMILESCC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H20F3N3O4S/c1-12(23)20-7-6-15(24)21-8-10-22(11-9-21)27(25,26)14-5-3-2-4-13(14)16(17,18)19/h2-5H,6-11H2,1H3,(H,20,23)
InChIKeyIJCZAILYVPASOI-UHFFFAOYSA-N
MW407.41 g/mol
LogP1.06
Rot. Bonds5

About N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide

N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide (PubChem CID 9204189) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide
PubChem CID9204189
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC NameN-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide
SMILESCC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C16H20F3N3O4S/c1-12(23)20-7-6-15(24)21-8-10-22(11-9-21)27(25,26)14-5-3-2-4-13(14)16(17,18)19/h2-5H,6-11H2,1H3,(H,20,23)
InChIKeyIJCZAILYVPASOI-UHFFFAOYSA-N
XLogP1.06
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 2462700
tert-butyl N-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]carbamate
CID 9046993
2-phenoxy-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4812262
N-[3-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-3-oxopropyl]-2-(trifluoromethyl)benzenesulfonamide
CID 24982546
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
(2S)-N-propyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493459
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538813
1-(4-methylpiperazin-1-yl)-3-[2-(trifluoromethyl)anilino]propan-1-one
CID 109017301
(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-methylsulfanylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4807248
(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4812279
(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689855

Frequently Asked Questions

What is the IUPAC name of N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide?
The IUPAC name of N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide (CID 9204189) is N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide.
What is the SMILES notation for N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide?
The canonical SMILES for N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide is CC(=O)NCCC(=O)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide?
The InChIKey is IJCZAILYVPASOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c1-12(23)20-7-6-15(24)21-8-10-22(11-9-21)27(25,26)14-5-3-2-4-13(14)16(17,18)19/h2-5H,6-11H2,1H3,(H,20,23).
What are the key properties of N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide?
N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide has a molecular weight of 407.41 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-oxo-3-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propyl]acetamide is sourced from PubChem (CID 9204189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).