[4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C25H25F3N4O5S — CID 118273921

IUPAC[4-(oxan-4-ylsulfonyl)piperazin-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)C2CCOCC2)CC1
InChIInChI=1S/C25H25F3N4O5S/c26-25(27,28)18-2-6-23(29-16-18)37-19-3-5-21-17(15-19)1-4-22(30-21)24(33)31-9-11-32(12-10-31)38(34,35)20-7-13-36-14-8-20/h1-6,15-16,20H,7-14H2
InChIKeyWBVYOVKBLKFROQ-UHFFFAOYSA-N
MW550.56 g/mol
LogP3.71
Rot. Bonds5

About [4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

[4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273921) has the molecular formula C25H25F3N4O5S and a molecular weight of 550.56 g/mol. Its IUPAC name is [4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name[4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273921
Molecular FormulaC25H25F3N4O5S
Molecular Weight550.56 g/mol
Exact Mass550.15
IUPAC Name[4-(oxan-4-ylsulfonyl)piperazin-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)C2CCOCC2)CC1
InChIInChI=1S/C25H25F3N4O5S/c26-25(27,28)18-2-6-23(29-16-18)37-19-3-5-21-17(15-19)1-4-22(30-21)24(33)31-9-11-32(12-10-31)38(34,35)20-7-13-36-14-8-20/h1-6,15-16,20H,7-14H2
InChIKeyWBVYOVKBLKFROQ-UHFFFAOYSA-N
XLogP3.71
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of [4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273921) is [4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for [4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for [4-(oxan-4-ylsulfonyl)piperazin-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)C2CCOCC2)CC1.
What is the InChIKey of [4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is WBVYOVKBLKFROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5S/c26-25(27,28)18-2-6-23(29-16-18)37-19-3-5-21-17(15-19)1-4-22(30-21)24(33)31-9-11-32(12-10-31)38(34,35)20-7-13-36-14-8-20/h1-6,15-16,20H,7-14H2.
What are the key properties of [4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
[4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 550.56 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-4-ylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).