[(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone

C21H19F3N4O3 — CID 118273469

IUPAC[(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1CCN[C@H](CO)C1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)19-6-3-16(10-26-19)31-15-2-5-17-13(9-15)1-4-18(27-17)20(30)28-8-7-25-14(11-28)12-29/h1-6,9-10,14,25,29H,7-8,11-12H2/t14-/m0/s1
InChIKeyFTJAPQFLCMDRST-AWEZNQCLSA-N
MW432.40 g/mol
LogP2.85
Rot. Bonds4

About [(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone

[(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273469) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273469
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name[(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1CCN[C@H](CO)C1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)19-6-3-16(10-26-19)31-15-2-5-17-13(9-15)1-4-18(27-17)20(30)28-8-7-25-14(11-28)12-29/h1-6,9-10,14,25,29H,7-8,11-12H2/t14-/m0/s1
InChIKeyFTJAPQFLCMDRST-AWEZNQCLSA-N
XLogP2.85
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of [(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273469) is [(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for [(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1CCN[C@H](CO)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is FTJAPQFLCMDRST-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)19-6-3-16(10-26-19)31-15-2-5-17-13(9-15)1-4-18(27-17)20(30)28-8-7-25-14(11-28)12-29/h1-6,9-10,14,25,29H,7-8,11-12H2/t14-/m0/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone?
[(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 432.40 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)piperazin-1-yl]-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).