prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate

C18H22F3N3O3 — CID 91677188

IUPACprop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESC=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H22F3N3O3/c1-4-11-27-16(25)14-12-13(23(3)17(26)18(19,20)21)5-6-15(14)24-9-7-22(2)8-10-24/h4-6,12H,1,7-11H2,2-3H3
InChIKeyBXYHXHSKWXWICD-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.31
Rot. Bonds5

About prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate

prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 91677188) has the molecular formula C18H22F3N3O3 and a molecular weight of 385.39 g/mol. Its IUPAC name is prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID91677188
Molecular FormulaC18H22F3N3O3
Molecular Weight385.39 g/mol
Exact Mass385.16
IUPAC Nameprop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESC=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(C)CC1
InChIInChI=1S/C18H22F3N3O3/c1-4-11-27-16(25)14-12-13(23(3)17(26)18(19,20)21)5-6-15(14)24-9-7-22(2)8-10-24/h4-6,12H,1,7-11H2,2-3H3
InChIKeyBXYHXHSKWXWICD-UHFFFAOYSA-N
XLogP2.31
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677183
prop-2-ynyl 5-[methyl-(2,2,2-trifluoroacetyl)amino]-2-morpholin-4-ylbenzoate
CID 91677222
methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677120
prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate
CID 91677207
prop-2-enyl 2-morpholin-4-yl-5-propan-2-ylbenzoate
CID 143243225
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
prop-2-ynyl 2-(dimethylamino)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677294
N-(3-cyano-4-morpholin-4-ylphenyl)-2,2,2-trifluoro-N-methylacetamide
CID 91677372
[(E)-but-2-enyl] 3-fluoro-4-(4-methylpiperazin-1-yl)benzoate
CID 75440106
3-amino-N,N-dimethyl-4-(4-methylpiperazin-1-yl)benzamide
CID 82990188
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
prop-2-enyl 5-(methylamino)-2-(2-methylpiperidin-1-yl)benzoate
CID 91677253

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 91677188) is prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate is C=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(C)CC1.
What is the InChIKey of prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is BXYHXHSKWXWICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O3/c1-4-11-27-16(25)14-12-13(23(3)17(26)18(19,20)21)5-6-15(14)24-9-7-22(2)8-10-24/h4-6,12H,1,7-11H2,2-3H3.
What are the key properties of prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 385.39 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 91677188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).