[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone

C23H20F6N4O4S — CID 122549607

About [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone

[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone (PubChem CID 122549607) has the molecular formula C23H20F6N4O4S and a molecular weight of 562.49 g/mol. Its IUPAC name is [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone
• PubChem CID: 122549607
• Molecular Formula: C23H20F6N4O4S
• Molecular Weight: 562.49 g/mol
• Exact Mass: 562.11
• IUPAC Name: [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone
• SMILES: O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1
• InChI: InChI=1S/C23H20F6N4O4S/c24-22(25,26)7-12-38(35,36)33-10-8-32(9-11-33)21(34)19-4-1-15-13-17(3-5-18(15)31-19)37-20-6-2-16(14-30-20)23(27,28)29/h1-6,13-14H,7-12H2
• InChIKey: YRKPUISPHFXDPJ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 92.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.49
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone?

The IUPAC name of [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone (CID 122549607) is [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone.

What is the SMILES notation for [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone?

The canonical SMILES for [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(S(=O)(=O)CCC(F)(F)F)CC1.

What is the InChIKey of [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone?

The InChIKey is YRKPUISPHFXDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6N4O4S/c24-22(25,26)7-12-38(35,36)33-10-8-32(9-11-33)21(34)19-4-1-15-13-17(3-5-18(15)31-19)37-20-6-2-16(14-30-20)23(27,28)29/h1-6,13-14H,7-12H2.

What are the key properties of [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone?

[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 562.49 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 122549607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).