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

C20H16F3N3O4S — CID 118274033

IUPAC(3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESCS(=O)(=O)C1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1
InChIInChI=1S/C20H16F3N3O4S/c1-31(28,29)15-10-26(11-15)19(27)17-5-2-12-8-14(4-6-16(12)25-17)30-18-7-3-13(9-24-18)20(21,22)23/h2-9,15H,10-11H2,1H3
InChIKeyXYCSIKBESLTOLI-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.31
Rot. Bonds4

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

(3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118274033) has the molecular formula C20H16F3N3O4S and a molecular weight of 451.43 g/mol. Its IUPAC name is (3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118274033
Molecular FormulaC20H16F3N3O4S
Molecular Weight451.43 g/mol
Exact Mass451.08
IUPAC Name(3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESCS(=O)(=O)C1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1
InChIInChI=1S/C20H16F3N3O4S/c1-31(28,29)15-10-26(11-15)19(27)17-5-2-12-8-14(4-6-16(12)25-17)30-18-7-3-13(9-24-18)20(21,22)23/h2-9,15H,10-11H2,1H3
InChIKeyXYCSIKBESLTOLI-UHFFFAOYSA-N
XLogP3.31
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of (3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118274033) is (3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for (3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for (3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is CS(=O)(=O)C1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1.
What is the InChIKey of (3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is XYCSIKBESLTOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4S/c1-31(28,29)15-10-26(11-15)19(27)17-5-2-12-8-14(4-6-16(12)25-17)30-18-7-3-13(9-24-18)20(21,22)23/h2-9,15H,10-11H2,1H3.
What are the key properties of (3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
(3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 451.43 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylazetidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118274033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).