piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone

C21H18F3N3O4S — CID 118274011

IUPACpiperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)ccc2n1)N1CCNCC1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)32(29,30)17-5-2-15(3-6-17)31-16-4-8-18-14(13-16)1-7-19(26-18)20(28)27-11-9-25-10-12-27/h1-8,13,25H,9-12H2
InChIKeyREGLDXIVBNZLDY-UHFFFAOYSA-N
MW465.45 g/mol
LogP3.37
Rot. Bonds4

About piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone

piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone (PubChem CID 118274011) has the molecular formula C21H18F3N3O4S and a molecular weight of 465.45 g/mol. Its IUPAC name is piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone
PubChem CID118274011
Molecular FormulaC21H18F3N3O4S
Molecular Weight465.45 g/mol
Exact Mass465.10
IUPAC Namepiperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)ccc2n1)N1CCNCC1
InChIInChI=1S/C21H18F3N3O4S/c22-21(23,24)32(29,30)17-5-2-15(3-6-17)31-16-4-8-18-14(13-16)1-7-19(26-18)20(28)27-11-9-25-10-12-27/h1-8,13,25H,9-12H2
InChIKeyREGLDXIVBNZLDY-UHFFFAOYSA-N
XLogP3.37
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone?
The IUPAC name of piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone (CID 118274011) is piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone.
What is the SMILES notation for piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone?
The canonical SMILES for piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(S(=O)(=O)C(F)(F)F)cc3)ccc2n1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone?
The InChIKey is REGLDXIVBNZLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O4S/c22-21(23,24)32(29,30)17-5-2-15(3-6-17)31-16-4-8-18-14(13-16)1-7-19(26-18)20(28)27-11-9-25-10-12-27/h1-8,13,25H,9-12H2.
What are the key properties of piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone?
piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone has a molecular weight of 465.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[6-[4-(trifluoromethylsulfonyl)phenoxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118274011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).