6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

C21H17F3N2O2S — CID 118714848

IUPAC6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2cc(-c3cccnc3)ccc21
InChIInChI=1S/C21H17F3N2O2S/c22-21(23,24)18-6-1-7-19(13-18)29(27,28)26-11-3-5-16-12-15(8-9-20(16)26)17-4-2-10-25-14-17/h1-2,4,6-10,12-14H,3,5,11H2
InChIKeyFEJOCLAQRBUWRI-UHFFFAOYSA-N
MW418.44 g/mol
LogP4.91
Rot. Bonds3

About 6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline

6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (PubChem CID 118714848) has the molecular formula C21H17F3N2O2S and a molecular weight of 418.44 g/mol. Its IUPAC name is 6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
PubChem CID118714848
Molecular FormulaC21H17F3N2O2S
Molecular Weight418.44 g/mol
Exact Mass418.10
IUPAC Name6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2cc(-c3cccnc3)ccc21
InChIInChI=1S/C21H17F3N2O2S/c22-21(23,24)18-6-1-7-19(13-18)29(27,28)26-11-3-5-16-12-15(8-9-20(16)26)17-4-2-10-25-14-17/h1-2,4,6-10,12-14H,3,5,11H2
InChIKeyFEJOCLAQRBUWRI-UHFFFAOYSA-N
XLogP4.91
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline (CID 118714848) is 6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCCc2cc(-c3cccnc3)ccc21.
What is the InChIKey of 6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
The InChIKey is FEJOCLAQRBUWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2S/c22-21(23,24)18-6-1-7-19(13-18)29(27,28)26-11-3-5-16-12-15(8-9-20(16)26)17-4-2-10-25-14-17/h1-2,4,6-10,12-14H,3,5,11H2.
What are the key properties of 6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline?
6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline has a molecular weight of 418.44 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 118714848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).