ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate

C22H28F3N3O2 — CID 122174413

IUPACethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1NCCCN1CCC(C)CC1
InChIInChI=1S/C22H28F3N3O2/c1-3-30-21(29)18-14-27-19-13-16(22(23,24)25)5-6-17(19)20(18)26-9-4-10-28-11-7-15(2)8-12-28/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,26,27)
InChIKeyGMTSCHVPNWUEDA-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.96
Rot. Bonds7

About ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 122174413) has the molecular formula C22H28F3N3O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID122174413
Molecular FormulaC22H28F3N3O2
Molecular Weight423.48 g/mol
Exact Mass423.21
IUPAC Nameethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1NCCCN1CCC(C)CC1
InChIInChI=1S/C22H28F3N3O2/c1-3-30-21(29)18-14-27-19-13-16(22(23,24)25)5-6-17(19)20(18)26-9-4-10-28-11-7-15(2)8-12-28/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,26,27)
InChIKeyGMTSCHVPNWUEDA-UHFFFAOYSA-N
XLogP4.96
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate (CID 122174413) is ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1NCCCN1CCC(C)CC1.
What is the InChIKey of ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is GMTSCHVPNWUEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O2/c1-3-30-21(29)18-14-27-19-13-16(22(23,24)25)5-6-17(19)20(18)26-9-4-10-28-11-7-15(2)8-12-28/h5-6,13-15H,3-4,7-12H2,1-2H3,(H,26,27).
What are the key properties of ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 423.48 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methylpiperidin-1-yl)propylamino]-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 122174413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).