[7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate

C19H21F3N2O3S — CID 177033035

IUPAC[7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(C2CC2)cc(CN2CCCCC2)c2cccnc12)C(F)(F)F
InChIInChI=1S/C19H21F3N2O3S/c20-19(21,22)28(25,26)27-18-16(13-6-7-13)11-14(12-24-9-2-1-3-10-24)15-5-4-8-23-17(15)18/h4-5,8,11,13H,1-3,6-7,9-10,12H2
InChIKeyXAVWJUPHVUZVMN-UHFFFAOYSA-N
MW414.45 g/mol
LogP4.33
Rot. Bonds5

About [7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate

[7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate (PubChem CID 177033035) has the molecular formula C19H21F3N2O3S and a molecular weight of 414.45 g/mol. Its IUPAC name is [7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate
PubChem CID177033035
Molecular FormulaC19H21F3N2O3S
Molecular Weight414.45 g/mol
Exact Mass414.12
IUPAC Name[7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(C2CC2)cc(CN2CCCCC2)c2cccnc12)C(F)(F)F
InChIInChI=1S/C19H21F3N2O3S/c20-19(21,22)28(25,26)27-18-16(13-6-7-13)11-14(12-24-9-2-1-3-10-24)15-5-4-8-23-17(15)18/h4-5,8,11,13H,1-3,6-7,9-10,12H2
InChIKeyXAVWJUPHVUZVMN-UHFFFAOYSA-N
XLogP4.33
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 54.33
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'}

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Frequently Asked Questions

What is the IUPAC name of [7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate?
The IUPAC name of [7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate (CID 177033035) is [7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate.
What is the SMILES notation for [7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate?
The canonical SMILES for [7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate is O=S(=O)(Oc1c(C2CC2)cc(CN2CCCCC2)c2cccnc12)C(F)(F)F.
What is the InChIKey of [7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate?
The InChIKey is XAVWJUPHVUZVMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3S/c20-19(21,22)28(25,26)27-18-16(13-6-7-13)11-14(12-24-9-2-1-3-10-24)15-5-4-8-23-17(15)18/h4-5,8,11,13H,1-3,6-7,9-10,12H2.
What are the key properties of [7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate?
[7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate has a molecular weight of 414.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyclopropyl-5-(piperidin-1-ylmethyl)quinolin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 177033035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).