[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate

C15H16F3N3O3S — CID 88920307

IUPAC[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
SMILESCN1CCN(c2cnc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2)CC1
InChIInChI=1S/C15H16F3N3O3S/c1-20-4-6-21(7-5-20)12-8-11-9-13(2-3-14(11)19-10-12)24-25(22,23)15(16,17)18/h2-3,8-10H,4-7H2,1H3
InChIKeyUDILKVDWHKBFCF-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.21
Rot. Bonds3

About [3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate

[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate (PubChem CID 88920307) has the molecular formula C15H16F3N3O3S and a molecular weight of 375.37 g/mol. Its IUPAC name is [3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
PubChem CID88920307
Molecular FormulaC15H16F3N3O3S
Molecular Weight375.37 g/mol
Exact Mass375.09
IUPAC Name[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate
SMILESCN1CCN(c2cnc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2)CC1
InChIInChI=1S/C15H16F3N3O3S/c1-20-4-6-21(7-5-20)12-8-11-9-13(2-3-14(11)19-10-12)24-25(22,23)15(16,17)18/h2-3,8-10H,4-7H2,1H3
InChIKeyUDILKVDWHKBFCF-UHFFFAOYSA-N
XLogP2.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate (CID 88920307) is [3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate is CN1CCN(c2cnc3ccc(OS(=O)(=O)C(F)(F)F)cc3c2)CC1.
What is the InChIKey of [3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is UDILKVDWHKBFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O3S/c1-20-4-6-21(7-5-20)12-8-11-9-13(2-3-14(11)19-10-12)24-25(22,23)15(16,17)18/h2-3,8-10H,4-7H2,1H3.
What are the key properties of [3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate?
[3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 375.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylpiperazin-1-yl)quinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 88920307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).