[4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone

C23H19F3N2O2S — CID 55972855

IUPAC[4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(c1ccc(SCc2cccnc2)cc1)N1CCCc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C23H19F3N2O2S/c24-23(25,26)30-19-7-10-21-18(13-19)4-2-12-28(21)22(29)17-5-8-20(9-6-17)31-15-16-3-1-11-27-14-16/h1,3,5-11,13-14H,2,4,12,15H2
InChIKeyLVJGFPNTUYNRDK-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.87
Rot. Bonds5

About [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone

[4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 55972855) has the molecular formula C23H19F3N2O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Name[4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID55972855
Molecular FormulaC23H19F3N2O2S
Molecular Weight444.48 g/mol
Exact Mass444.11
IUPAC Name[4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(c1ccc(SCc2cccnc2)cc1)N1CCCc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C23H19F3N2O2S/c24-23(25,26)30-19-7-10-21-18(13-19)4-2-12-28(21)22(29)17-5-8-20(9-6-17)31-15-16-3-1-11-27-14-16/h1,3,5-11,13-14H,2,4,12,15H2
InChIKeyLVJGFPNTUYNRDK-UHFFFAOYSA-N
XLogP5.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 55972855) is [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone is O=C(c1ccc(SCc2cccnc2)cc1)N1CCCc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is LVJGFPNTUYNRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2S/c24-23(25,26)30-19-7-10-21-18(13-19)4-2-12-28(21)22(29)17-5-8-20(9-6-17)31-15-16-3-1-11-27-14-16/h1,3,5-11,13-14H,2,4,12,15H2.
What are the key properties of [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone?
[4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 444.48 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-3-ylmethylsulfanyl)phenyl]-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 55972855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).