[(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

C21H19F3N4O3 — CID 118273501

IUPAC[(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@H]1CO
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)14-2-6-19(26-10-14)31-16-3-5-17-13(9-16)1-4-18(27-17)20(30)28-8-7-25-11-15(28)12-29/h1-6,9-10,15,25,29H,7-8,11-12H2/t15-/m0/s1
InChIKeyWGHXVZSGWIYPCP-HNNXBMFYSA-N
MW432.40 g/mol
LogP2.85
Rot. Bonds4

About [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone

[(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273501) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273501
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name[(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@H]1CO
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)14-2-6-19(26-10-14)31-16-3-5-17-13(9-16)1-4-18(27-17)20(30)28-8-7-25-11-15(28)12-29/h1-6,9-10,15,25,29H,7-8,11-12H2/t15-/m0/s1
InChIKeyWGHXVZSGWIYPCP-HNNXBMFYSA-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

Analyze [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone with MolForge

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Related Compounds

Abbv-318
CID 118273623
(6-(1-Isopropylpiperidin-4-yloxy)quinolin-2-yl)(morpholino)methanone
CID 11567158
(4-Methylpiperidin-1-yl)(6-(3-(piperidin-1-yl)propoxy)quinolin-2-yl)methanone
CID 11646905
(6-(1-Isopropylpiperidin-4-yloxy)quinolin-2-yl)(4-methoxypiperidin-1-yl)methanone
CID 11654491
8-(1-isopropylpiperidin-4-yloxy)-2-(pyridin-2-ylmethyl)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16678618
8-(1-isopropylpiperidin-4-yloxy)-2-(pyridin-3-ylmethyl)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16678619
8-(1-isopropylpiperidin-4-yloxy)-2-(pyridin-4-ylmethyl)-3,4-dihydropyrazino[1,2-a]indol-1(2H)-one
CID 16678620
N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-2-carboxamide
CID 71543951
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-pyrrolo[3,2-c]pyridin-4-yl)methanone
CID 90286327
N-(3-hydroxycyclobutyl)-6-[5-(trifluoromethyl)pyridin-2-yl]oxyquinoline-2-carboxamide
CID 118273309
Piperazin-1-yl-[6-[5-(trifluoromethoxy)pyridin-2-yl]oxyquinolin-2-yl]methanone
CID 118273541
Piperazin-1-yl(6-{[5-(trifluoromethyl)pyridin-2-yl]oxy}quinolin-2-yl)methanone
CID 118273680

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273501) is [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@H]1CO.
What is the InChIKey of [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is WGHXVZSGWIYPCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)14-2-6-19(26-10-14)31-16-3-5-17-13(9-16)1-4-18(27-17)20(30)28-8-7-25-11-15(28)12-29/h1-6,9-10,15,25,29H,7-8,11-12H2/t15-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone?
[(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-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 [(2S)-2-(hydroxymethyl)piperazin-1-yl]-[6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).