ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate

C18H24F3N3O3 — CID 91677183

IUPACethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(CC)CC1
InChIInChI=1S/C18H24F3N3O3/c1-4-23-8-10-24(11-9-23)15-7-6-13(12-14(15)16(25)27-5-2)22(3)17(26)18(19,20)21/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyJPOGNXNYXGNLAO-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.53
Rot. Bonds5

About ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate

ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 91677183) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID91677183
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Nameethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(CC)CC1
InChIInChI=1S/C18H24F3N3O3/c1-4-23-8-10-24(11-9-23)15-7-6-13(12-14(15)16(25)27-5-2)22(3)17(26)18(19,20)21/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyJPOGNXNYXGNLAO-UHFFFAOYSA-N
XLogP2.53
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 91677183) is ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate is CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(CC)CC1.
What is the InChIKey of ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is JPOGNXNYXGNLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O3/c1-4-23-8-10-24(11-9-23)15-7-6-13(12-14(15)16(25)27-5-2)22(3)17(26)18(19,20)21/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 387.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 91677183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).