1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

C18H17F3N2OS — CID 55677503

IUPAC1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2ccc(C(F)(F)F)cn2)c2ccccc21
InChIInChI=1S/C18H17F3N2OS/c1-12-8-9-23(15-5-3-2-4-14(12)15)17(24)11-25-16-7-6-13(10-22-16)18(19,20)21/h2-7,10,12H,8-9,11H2,1H3
InChIKeyJIXZCCFVUQLDFJ-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.73
Rot. Bonds3

About 1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone

1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (PubChem CID 55677503) has the molecular formula C18H17F3N2OS and a molecular weight of 366.41 g/mol. Its IUPAC name is 1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
PubChem CID55677503
Molecular FormulaC18H17F3N2OS
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2ccc(C(F)(F)F)cn2)c2ccccc21
InChIInChI=1S/C18H17F3N2OS/c1-12-8-9-23(15-5-3-2-4-14(12)15)17(24)11-25-16-7-6-13(10-22-16)18(19,20)21/h2-7,10,12H,8-9,11H2,1H3
InChIKeyJIXZCCFVUQLDFJ-UHFFFAOYSA-N
XLogP4.73
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone (CID 55677503) is 1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is CC1CCN(C(=O)CSc2ccc(C(F)(F)F)cn2)c2ccccc21.
What is the InChIKey of 1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is JIXZCCFVUQLDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2OS/c1-12-8-9-23(15-5-3-2-4-14(12)15)17(24)11-25-16-7-6-13(10-22-16)18(19,20)21/h2-7,10,12H,8-9,11H2,1H3.
What are the key properties of 1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone?
1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 366.41 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 55677503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).