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

C25H20F3N5O4S — CID 118273557

IUPAC(4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C25H20F3N5O4S/c26-25(27,28)18-4-8-23(30-15-18)37-19-5-7-21-17(14-19)3-6-22(31-21)24(34)32-10-12-33(13-11-32)38(35,36)20-2-1-9-29-16-20/h1-9,14-16H,10-13H2
InChIKeyRAIPERDXFBPZKH-UHFFFAOYSA-N
MW543.53 g/mol
LogP3.98
Rot. Bonds5

About (4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

(4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273557) has the molecular formula C25H20F3N5O4S and a molecular weight of 543.53 g/mol. Its IUPAC name is (4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273557
Molecular FormulaC25H20F3N5O4S
Molecular Weight543.53 g/mol
Exact Mass543.12
IUPAC Name(4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C25H20F3N5O4S/c26-25(27,28)18-4-8-23(30-15-18)37-19-5-7-21-17(14-19)3-6-22(31-21)24(34)32-10-12-33(13-11-32)38(35,36)20-2-1-9-29-16-20/h1-9,14-16H,10-13H2
InChIKeyRAIPERDXFBPZKH-UHFFFAOYSA-N
XLogP3.98
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of (4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273557) is (4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for (4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for (4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of (4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is RAIPERDXFBPZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O4S/c26-25(27,28)18-4-8-23(30-15-18)37-19-5-7-21-17(14-19)3-6-22(31-21)24(34)32-10-12-33(13-11-32)38(35,36)20-2-1-9-29-16-20/h1-9,14-16H,10-13H2.
What are the key properties of (4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
(4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 543.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyridin-3-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).