ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate

C19H26F3N3O5S — CID 55644586

IUPACethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)C(C)C
InChIInChI=1S/C19H26F3N3O5S/c1-4-30-18(27)23-16(13(2)3)17(26)24-9-11-25(12-10-24)31(28,29)15-7-5-14(6-8-15)19(20,21)22/h5-8,13,16H,4,9-12H2,1-3H3,(H,23,27)
InChIKeyCVYKWUQXNQSVGL-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.31
Rot. Bonds6

About ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate

ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate (PubChem CID 55644586) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate
PubChem CID55644586
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Nameethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate
SMILESCCOC(=O)NC(C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)C(C)C
InChIInChI=1S/C19H26F3N3O5S/c1-4-30-18(27)23-16(13(2)3)17(26)24-9-11-25(12-10-24)31(28,29)15-7-5-14(6-8-15)19(20,21)22/h5-8,13,16H,4,9-12H2,1-3H3,(H,23,27)
InChIKeyCVYKWUQXNQSVGL-UHFFFAOYSA-N
XLogP2.31
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558
ethyl N-[1-[4-(diethylsulfamoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55644485
N-propan-2-yl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 8726849
ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
CID 167836163
2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 55337932
N-[(2R)-1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 9496043
ethyl N-[3-methyl-1-oxo-1-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]butan-2-yl]carbamate
CID 46427267
ethyl N-[1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46426648
2,6-difluoro-N-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41091567
(4-ethylphenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181741
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate?
The IUPAC name of ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate (CID 55644586) is ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate is CCOC(=O)NC(C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1)C(C)C.
What is the InChIKey of ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate?
The InChIKey is CVYKWUQXNQSVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O5S/c1-4-30-18(27)23-16(13(2)3)17(26)24-9-11-25(12-10-24)31(28,29)15-7-5-14(6-8-15)19(20,21)22/h5-8,13,16H,4,9-12H2,1-3H3,(H,23,27).
What are the key properties of ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate?
ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate has a molecular weight of 465.49 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-methyl-1-oxo-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 55644586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).