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

C21H18F3N3O2 — CID 122549604

IUPACpiperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1)N1CCNCC1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)15-2-4-16(5-3-15)29-17-6-8-18-14(13-17)1-7-19(26-18)20(28)27-11-9-25-10-12-27/h1-8,13,25H,9-12H2
InChIKeyOKFZWUFFIAFNGA-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.09
Rot. Bonds3

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

piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone (PubChem CID 122549604) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone
PubChem CID122549604
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Namepiperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1)N1CCNCC1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)15-2-4-16(5-3-15)29-17-6-8-18-14(13-17)1-7-19(26-18)20(28)27-11-9-25-10-12-27/h1-8,13,25H,9-12H2
InChIKeyOKFZWUFFIAFNGA-UHFFFAOYSA-N
XLogP4.09
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone?
The IUPAC name of piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone (CID 122549604) is piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone.
What is the SMILES notation for piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone?
The canonical SMILES for piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone?
The InChIKey is OKFZWUFFIAFNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)15-2-4-16(5-3-15)29-17-6-8-18-14(13-17)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-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone?
piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone has a molecular weight of 401.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[6-[4-(trifluoromethyl)phenoxy]quinolin-2-yl]methanone is sourced from PubChem (CID 122549604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).