methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate

C22H21F3N4O5S — CID 141448065

IUPACmethyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCN(c4ccccn4)C[C@@H]3C)cc2c1
InChIInChI=1S/C22H21F3N4O5S/c1-14-13-28(19-5-3-4-8-26-19)9-10-29(14)18-12-16-11-15(21(30)33-2)6-7-17(16)27-20(18)34-35(31,32)22(23,24)25/h3-8,11-12,14H,9-10,13H2,1-2H3/t14-/m0/s1
InChIKeyCBDVIMRDRPJLAY-AWEZNQCLSA-N
MW510.49 g/mol
LogP3.36
Rot. Bonds5

About methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate

methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate (PubChem CID 141448065) has the molecular formula C22H21F3N4O5S and a molecular weight of 510.49 g/mol. Its IUPAC name is methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate
PubChem CID141448065
Molecular FormulaC22H21F3N4O5S
Molecular Weight510.49 g/mol
Exact Mass510.12
IUPAC Namemethyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate
SMILESCOC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCN(c4ccccn4)C[C@@H]3C)cc2c1
InChIInChI=1S/C22H21F3N4O5S/c1-14-13-28(19-5-3-4-8-26-19)9-10-29(14)18-12-16-11-15(21(30)33-2)6-7-17(16)27-20(18)34-35(31,32)22(23,24)25/h3-8,11-12,14H,9-10,13H2,1-2H3/t14-/m0/s1
InChIKeyCBDVIMRDRPJLAY-AWEZNQCLSA-N
XLogP3.36
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate?
The IUPAC name of methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate (CID 141448065) is methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate.
What is the SMILES notation for methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate?
The canonical SMILES for methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate is COC(=O)c1ccc2nc(OS(=O)(=O)C(F)(F)F)c(N3CCN(c4ccccn4)C[C@@H]3C)cc2c1.
What is the InChIKey of methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate?
The InChIKey is CBDVIMRDRPJLAY-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N4O5S/c1-14-13-28(19-5-3-4-8-26-19)9-10-29(14)18-12-16-11-15(21(30)33-2)6-7-17(16)27-20(18)34-35(31,32)22(23,24)25/h3-8,11-12,14H,9-10,13H2,1-2H3/t14-/m0/s1.
What are the key properties of methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate?
methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate has a molecular weight of 510.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-(trifluoromethylsulfonyloxy)quinoline-6-carboxylate is sourced from PubChem (CID 141448065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).