2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

C21H20F6N4O3 — CID 29164788

IUPAC2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccc(F)c(F)c2F)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F6N4O3/c22-15-5-6-16(20(24)19(15)23)29-18(33)12-31-9-7-30(8-10-31)11-17(32)28-13-1-3-14(4-2-13)34-21(25,26)27/h1-6H,7-12H2,(H,28,32)(H,29,33)
InChIKeyWCKNNDBYZQMCBZ-UHFFFAOYSA-N
MW490.40 g/mol
LogP3.20
Rot. Bonds7

About 2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide

2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 29164788) has the molecular formula C21H20F6N4O3 and a molecular weight of 490.40 g/mol. Its IUPAC name is 2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID29164788
Molecular FormulaC21H20F6N4O3
Molecular Weight490.40 g/mol
Exact Mass490.14
IUPAC Name2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(CN1CCN(CC(=O)Nc2ccc(F)c(F)c2F)CC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H20F6N4O3/c22-15-5-6-16(20(24)19(15)23)29-18(33)12-31-9-7-30(8-10-31)11-17(32)28-13-1-3-14(4-2-13)34-21(25,26)27/h1-6H,7-12H2,(H,28,32)(H,29,33)
InChIKeyWCKNNDBYZQMCBZ-UHFFFAOYSA-N
XLogP3.20
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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-[2-(3-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29164778
N-[(4-fluorophenyl)methyl]-2-[4-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]piperazin-1-yl]acetamide
CID 29164830
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-(cyclohexylmethyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 8804725
2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9129907
2-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 7516305
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 34781907
2-[4-[(1S,2S)-2-methylcyclopropanecarbonyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020912
2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 43017485

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide (CID 29164788) is 2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is O=C(CN1CCN(CC(=O)Nc2ccc(F)c(F)c2F)CC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is WCKNNDBYZQMCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N4O3/c22-15-5-6-16(20(24)19(15)23)29-18(33)12-31-9-7-30(8-10-31)11-17(32)28-13-1-3-14(4-2-13)34-21(25,26)27/h1-6H,7-12H2,(H,28,32)(H,29,33).
What are the key properties of 2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide?
2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 490.40 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 29164788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).