3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide

C18H25F3N4O5S — CID 22109362

IUPAC3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide
SMILESNC(=O)CCS(=O)(=O)CCN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3N4O5S/c19-18(20,21)30-15-3-1-14(2-4-15)23-17(27)13-25-8-6-24(7-9-25)10-12-31(28,29)11-5-16(22)26/h1-4H,5-13H2,(H2,22,26)(H,23,27)
InChIKeyJMISQCCKOHZTAU-UHFFFAOYSA-N
MW466.48 g/mol
LogP0.43
Rot. Bonds10

About 3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide

3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide (PubChem CID 22109362) has the molecular formula C18H25F3N4O5S and a molecular weight of 466.48 g/mol. Its IUPAC name is 3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide.

Molecular Properties

Compound Name3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide
PubChem CID22109362
Molecular FormulaC18H25F3N4O5S
Molecular Weight466.48 g/mol
Exact Mass466.15
IUPAC Name3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide
SMILESNC(=O)CCS(=O)(=O)CCN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C18H25F3N4O5S/c19-18(20,21)30-15-3-1-14(2-4-15)23-17(27)13-25-8-6-24(7-9-25)10-12-31(28,29)11-5-16(22)26/h1-4H,5-13H2,(H2,22,26)(H,23,27)
InChIKeyJMISQCCKOHZTAU-UHFFFAOYSA-N
XLogP0.43
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 34781907
2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164788
N-(2-methylpropyl)-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 9435405
2-[4-(4-aminobutanoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 119833580
2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 60567807
2-[4-(cyclohexylmethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804725
N-(4-hydroxyphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 34697895
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43017485
2-[4-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
N'-[4-(trifluoromethoxy)phenyl]propanediamide
CID 140529911

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide?
The IUPAC name of 3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide (CID 22109362) is 3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide.
What is the SMILES notation for 3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide?
The canonical SMILES for 3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide is NC(=O)CCS(=O)(=O)CCN1CCN(CC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide?
The InChIKey is JMISQCCKOHZTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O5S/c19-18(20,21)30-15-3-1-14(2-4-15)23-17(27)13-25-8-6-24(7-9-25)10-12-31(28,29)11-5-16(22)26/h1-4H,5-13H2,(H2,22,26)(H,23,27).
What are the key properties of 3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide?
3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide has a molecular weight of 466.48 g/mol, XLogP of 0.43, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]ethylsulfonyl]propanamide is sourced from PubChem (CID 22109362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).