2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

C16H18Cl2F3N3O — CID 78832352

IUPAC2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(C/C=C/Cl)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H18Cl2F3N3O/c17-4-1-5-23-6-8-24(9-7-23)11-15(25)22-12-2-3-14(18)13(10-12)16(19,20)21/h1-4,10H,5-9,11H2,(H,22,25)/b4-1+
InChIKeyCALCGVVZZMWOMR-DAFODLJHSA-N
MW396.24 g/mol
LogP3.67
Rot. Bonds5

About 2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide

2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 78832352) has the molecular formula C16H18Cl2F3N3O and a molecular weight of 396.24 g/mol. Its IUPAC name is 2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID78832352
Molecular FormulaC16H18Cl2F3N3O
Molecular Weight396.24 g/mol
Exact Mass395.08
IUPAC Name2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCN(C/C=C/Cl)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H18Cl2F3N3O/c17-4-1-5-23-6-8-24(9-7-23)11-15(25)22-12-2-3-14(18)13(10-12)16(19,20)21/h1-4,10H,5-9,11H2,(H,22,25)/b4-1+
InChIKeyCALCGVVZZMWOMR-DAFODLJHSA-N
XLogP3.67
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 31479408
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690878
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 5090907
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 27246868
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 5066273
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 60501683
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 3239778
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 46630654
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[(2R)-2-hydroxy-2-phenylethyl]piperazin-1-yl]acetamide
CID 30740117
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 30736768
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-oxooxolan-3-yl)piperazin-1-yl]acetamide
CID 46689409
2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 42999341

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 78832352) is 2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCN(C/C=C/Cl)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CALCGVVZZMWOMR-DAFODLJHSA-N. The full InChI is InChI=1S/C16H18Cl2F3N3O/c17-4-1-5-23-6-8-24(9-7-23)11-15(25)22-12-2-3-14(18)13(10-12)16(19,20)21/h1-4,10H,5-9,11H2,(H,22,25)/b4-1+.
What are the key properties of 2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 396.24 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 78832352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).