[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate

C21H20ClF3N2O3S — CID 59122627

IUPAC[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate
SMILESCN1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1
InChIInChI=1S/C21H20ClF3N2O3S/c1-27-9-6-13(7-10-27)19-16-5-4-15(22)11-14(16)12-18(17-3-2-8-26-20(17)19)30-31(28,29)21(23,24)25/h2-5,8,11-13,19H,6-7,9-10H2,1H3
InChIKeyLXOFSRIXHJLDKO-UHFFFAOYSA-N
MW472.92 g/mol
LogP4.89
Rot. Bonds3

About [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate

[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate (PubChem CID 59122627) has the molecular formula C21H20ClF3N2O3S and a molecular weight of 472.92 g/mol. Its IUPAC name is [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate
PubChem CID59122627
Molecular FormulaC21H20ClF3N2O3S
Molecular Weight472.92 g/mol
Exact Mass472.08
IUPAC Name[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate
SMILESCN1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1
InChIInChI=1S/C21H20ClF3N2O3S/c1-27-9-6-13(7-10-27)19-16-5-4-15(22)11-14(16)12-18(17-3-2-8-26-20(17)19)30-31(28,29)21(23,24)25/h2-5,8,11-13,19H,6-7,9-10H2,1H3
InChIKeyLXOFSRIXHJLDKO-UHFFFAOYSA-N
XLogP4.89
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.92
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate?
The IUPAC name of [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate (CID 59122627) is [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate is CN1CCC(C2c3ccc(Cl)cc3C=C(OS(=O)(=O)C(F)(F)F)c3cccnc32)CC1.
What is the InChIKey of [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate?
The InChIKey is LXOFSRIXHJLDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O3S/c1-27-9-6-13(7-10-27)19-16-5-4-15(22)11-14(16)12-18(17-3-2-8-26-20(17)19)30-31(28,29)21(23,24)25/h2-5,8,11-13,19H,6-7,9-10H2,1H3.
What are the key properties of [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate?
[13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate has a molecular weight of 472.92 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [13-chloro-2-(1-methylpiperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 59122627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).