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

C25H25F3N4O5S — CID 118273819

IUPAC[4-(oxolan-3-ylmethylsulfonyl)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)CC2CCOC2)CC1
InChIInChI=1S/C25H25F3N4O5S/c26-25(27,28)19-2-6-23(29-14-19)37-20-3-5-21-18(13-20)1-4-22(30-21)24(33)31-8-10-32(11-9-31)38(34,35)16-17-7-12-36-15-17/h1-6,13-14,17H,7-12,15-16H2
InChIKeyHFTKWBPVBBFCGL-UHFFFAOYSA-N
MW550.56 g/mol
LogP3.57
Rot. Bonds6

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

[4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273819) has the molecular formula C25H25F3N4O5S and a molecular weight of 550.56 g/mol. Its IUPAC name is [4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name[4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273819
Molecular FormulaC25H25F3N4O5S
Molecular Weight550.56 g/mol
Exact Mass550.15
IUPAC Name[4-(oxolan-3-ylmethylsulfonyl)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)CC2CCOC2)CC1
InChIInChI=1S/C25H25F3N4O5S/c26-25(27,28)19-2-6-23(29-14-19)37-20-3-5-21-18(13-20)1-4-22(30-21)24(33)31-8-10-32(11-9-31)38(34,35)16-17-7-12-36-15-17/h1-6,13-14,17H,7-12,15-16H2
InChIKeyHFTKWBPVBBFCGL-UHFFFAOYSA-N
XLogP3.57
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.56
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone with MolForge

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Related Compounds

[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-[4-(3,3,3-trifluoropropylsulfonyl)piperazin-1-yl]methanone
CID 122549607
(4-piperidin-1-ylsulfonylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118274014
[4-(1,1-dihydroxythiolan-3-yl)sulfonylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273472
(4-methylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273889
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273508
(4-phenylpiperazin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273506
[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273712
pyrrolidine;pyrrolidin-1-yl-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 159673625
(4-hydroxy-4-methylpiperidin-1-yl)-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273886
[(3aR,4S,6aS)-4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273860
[(3S,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273405
[(3R)-3-ethylpiperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
CID 118273992

Frequently Asked Questions

What is the IUPAC name of [4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of [4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273819) is [4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for [4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for [4-(oxolan-3-ylmethylsulfonyl)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)CC2CCOC2)CC1.
What is the InChIKey of [4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is HFTKWBPVBBFCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O5S/c26-25(27,28)19-2-6-23(29-14-19)37-20-3-5-21-18(13-20)1-4-22(30-21)24(33)31-8-10-32(11-9-31)38(34,35)16-17-7-12-36-15-17/h1-6,13-14,17H,7-12,15-16H2.
What are the key properties of [4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
[4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 550.56 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxolan-3-ylmethylsulfonyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).