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

C17H21F3N2O3 — CID 91677120

IUPACmethyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCC(C)CC1
InChIInChI=1S/C17H21F3N2O3/c1-11-6-8-22(9-7-11)14-5-4-12(10-13(14)15(23)25-3)21(2)16(24)17(18,19)20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyAUVFDKZUVWWJCA-UHFFFAOYSA-N
MW358.36 g/mol
LogP3.23
Rot. Bonds3

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

methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 91677120) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID91677120
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Namemethyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCC(C)CC1
InChIInChI=1S/C17H21F3N2O3/c1-11-6-8-22(9-7-11)14-5-4-12(10-13(14)15(23)25-3)21(2)16(24)17(18,19)20/h4-5,10-11H,6-9H2,1-3H3
InChIKeyAUVFDKZUVWWJCA-UHFFFAOYSA-N
XLogP3.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate with MolForge

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Related Compounds

ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677183
prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677188
methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
CID 56821954
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
methyl 2-pyrrolidin-1-yl-5-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677060
5-methoxy-2-(4-methylpiperidin-1-yl)benzoic acid
CID 113305090
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 2-methyl-4-[(3S)-3-methylpyrrolidin-1-yl]benzoate
CID 118432216
CID 88958591
CID 88958591
methyl 2-amino-5-(3-methylpyrrolidin-1-yl)benzoate
CID 55137340
methyl 5-amino-2-(4,4-dimethylpiperidin-1-yl)benzoate
CID 62932235

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate (CID 91677120) is methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate is COC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCC(C)CC1.
What is the InChIKey of methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is AUVFDKZUVWWJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c1-11-6-8-22(9-7-11)14-5-4-12(10-13(14)15(23)25-3)21(2)16(24)17(18,19)20/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate?
methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 358.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methylpiperidin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 91677120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).