(3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C21H18F3N3O4S — CID 118273492

IUPAC(3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1
InChIInChI=1S/C21H18F3N3O4S/c1-32(29,30)16-8-9-27(12-16)20(28)18-5-2-13-10-15(4-6-17(13)26-18)31-19-7-3-14(11-25-19)21(22,23)24/h2-7,10-11,16H,8-9,12H2,1H3
InChIKeyUDWNGAZVVZLPKX-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.70
Rot. Bonds4

About (3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

(3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273492) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is (3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273492
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Name(3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESCS(=O)(=O)C1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1
InChIInChI=1S/C21H18F3N3O4S/c1-32(29,30)16-8-9-27(12-16)20(28)18-5-2-13-10-15(4-6-17(13)26-18)31-19-7-3-14(11-25-19)21(22,23)24/h2-7,10-11,16H,8-9,12H2,1H3
InChIKeyUDWNGAZVVZLPKX-UHFFFAOYSA-N
XLogP3.70
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of (3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273492) is (3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for (3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for (3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is CS(=O)(=O)C1CCN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1.
What is the InChIKey of (3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is UDWNGAZVVZLPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c1-32(29,30)16-8-9-27(12-16)20(28)18-5-2-13-10-15(4-6-17(13)26-18)31-19-7-3-14(11-25-19)21(22,23)24/h2-7,10-11,16H,8-9,12H2,1H3.
What are the key properties of (3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
(3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 465.45 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylpyrrolidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).