2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline

C20H18F3N3O2S — CID 68554886

IUPAC2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline
SMILESO=S(=O)(c1ccc2ccccc2n1)C1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)16-5-3-11-24-19(16)26-12-9-15(10-13-26)29(27,28)18-8-7-14-4-1-2-6-17(14)25-18/h1-8,11,15H,9-10,12-13H2
InChIKeyZMIRBNVJDNXOPS-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.09
Rot. Bonds3

About 2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline

2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline (PubChem CID 68554886) has the molecular formula C20H18F3N3O2S and a molecular weight of 421.44 g/mol. Its IUPAC name is 2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline.

Molecular Properties

Compound Name2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline
PubChem CID68554886
Molecular FormulaC20H18F3N3O2S
Molecular Weight421.44 g/mol
Exact Mass421.11
IUPAC Name2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline
SMILESO=S(=O)(c1ccc2ccccc2n1)C1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H18F3N3O2S/c21-20(22,23)16-5-3-11-24-19(16)26-12-9-15(10-13-26)29(27,28)18-8-7-14-4-1-2-6-17(14)25-18/h1-8,11,15H,9-10,12-13H2
InChIKeyZMIRBNVJDNXOPS-UHFFFAOYSA-N
XLogP4.09
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline?
The IUPAC name of 2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline (CID 68554886) is 2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline.
What is the SMILES notation for 2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline?
The canonical SMILES for 2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline is O=S(=O)(c1ccc2ccccc2n1)C1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of 2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline?
The InChIKey is ZMIRBNVJDNXOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O2S/c21-20(22,23)16-5-3-11-24-19(16)26-12-9-15(10-13-26)29(27,28)18-8-7-14-4-1-2-6-17(14)25-18/h1-8,11,15H,9-10,12-13H2.
What are the key properties of 2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline?
2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline has a molecular weight of 421.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]sulfonylquinoline is sourced from PubChem (CID 68554886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).