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

C22H18F6N4O2 — CID 118273394

IUPAC[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C22H18F6N4O2/c23-21(24,25)13-31-7-9-32(10-8-31)20(33)18-4-1-14-11-16(3-5-17(14)30-18)34-19-6-2-15(12-29-19)22(26,27)28/h1-6,11-12H,7-10,13H2
InChIKeyKJVYQCIXUQIREB-UHFFFAOYSA-N
MW484.40 g/mol
LogP4.76
Rot. Bonds4

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

[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273394) has the molecular formula C22H18F6N4O2 and a molecular weight of 484.40 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273394
Molecular FormulaC22H18F6N4O2
Molecular Weight484.40 g/mol
Exact Mass484.13
IUPAC Name[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C22H18F6N4O2/c23-21(24,25)13-31-7-9-32(10-8-31)20(33)18-4-1-14-11-16(3-5-17(14)30-18)34-19-6-2-15(12-29-19)22(26,27)28/h1-6,11-12H,7-10,13H2
InChIKeyKJVYQCIXUQIREB-UHFFFAOYSA-N
XLogP4.76
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of [4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273394) is [4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for [4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for [4-(2,2,2-trifluoroethyl)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(CC(F)(F)F)CC1.
What is the InChIKey of [4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is KJVYQCIXUQIREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O2/c23-21(24,25)13-31-7-9-32(10-8-31)20(33)18-4-1-14-11-16(3-5-17(14)30-18)34-19-6-2-15(12-29-19)22(26,27)28/h1-6,11-12H,7-10,13H2.
What are the key properties of [4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 484.40 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).