methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate

C18H19F3N2O5S — CID 141344451

IUPACmethyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCCCC3C)cc2c1
InChIInChI=1S/C18H19F3N2O5S/c1-11-5-3-4-8-23(11)15-10-13-9-12(17(24)27-2)6-7-14(13)22-16(15)28-29(25,26)18(19,20)21/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyVUVOJGQXIWOZQZ-UHFFFAOYSA-N
MW432.42 g/mol
LogP3.63
Rot. Bonds4

About methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate

methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate (PubChem CID 141344451) has the molecular formula C18H19F3N2O5S and a molecular weight of 432.42 g/mol. Its IUPAC name is methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate
PubChem CID141344451
Molecular FormulaC18H19F3N2O5S
Molecular Weight432.42 g/mol
Exact Mass432.10
IUPAC Namemethyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCCCC3C)cc2c1
InChIInChI=1S/C18H19F3N2O5S/c1-11-5-3-4-8-23(11)15-10-13-9-12(17(24)27-2)6-7-14(13)22-16(15)28-29(25,26)18(19,20)21/h6-7,9-11H,3-5,8H2,1-2H3
InChIKeyVUVOJGQXIWOZQZ-UHFFFAOYSA-N
XLogP3.63
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
CID 86670578
methyl 3-piperidin-1-yl-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
CID 86670562
methyl 2-(2-methyl-1H-indol-5-yl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylate
CID 141448007
2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoline-6-carboxylic acid
CID 141344444
3-(methanesulfonamido)-4-(2-methylpiperidin-1-yl)benzoic acid
CID 58443344
methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoline-6-carboxylate
CID 141344725
4-[(2S)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid;4-[(2R)-2-methylpiperidin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 87122189
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735
3-(3-methylmorpholin-4-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylic acid
CID 88880285
[3-fluoro-4-[(2S)-2-methylpiperidin-1-yl]phenyl]-phenylmethanone
CID 702752
methyl 2-[(2S)-2-methylpiperidin-1-yl]-5-(1,2,4-triazol-4-yl)benzoate
CID 100803697
2-(1-benzofuran-2-yl)-3-(2-methylpyrrolidin-1-yl)quinoline-6-carboxylic acid
CID 141344525

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate?
The IUPAC name of methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate (CID 141344451) is methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate.
What is the SMILES notation for methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate?
The canonical SMILES for methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate is COC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCCCC3C)cc2c1.
What is the InChIKey of methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate?
The InChIKey is VUVOJGQXIWOZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5S/c1-11-5-3-4-8-23(11)15-10-13-9-12(17(24)27-2)6-7-14(13)22-16(15)28-29(25,26)18(19,20)21/h6-7,9-11H,3-5,8H2,1-2H3.
What are the key properties of methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate?
methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate has a molecular weight of 432.42 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate is sourced from PubChem (CID 141344451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).