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[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol

C28H33F3N2O3 — CID 22470903

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(C)c(CCCC3(CO)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C28H33F3N2O3/c1-19-17-32-26-6-5-21(35-2)16-23(26)22(19)4-3-7-28(18-34)8-10-33(11-9-28)12-13-36-27-24(30)14-20(29)15-25(27)31/h5-6,14-17,34H,3-4,7-13,18H2,1-2H3
InChIKeyBOLQNUIAIMJCSS-UHFFFAOYSA-N
MW502.58 g/mol
LogP5.45
Rot. Bonds10

About [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol

[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol (PubChem CID 22470903) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
PubChem CID22470903
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(C)c(CCCC3(CO)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1
InChIInChI=1S/C28H33F3N2O3/c1-19-17-32-26-6-5-21(35-2)16-23(26)22(19)4-3-7-28(18-34)8-10-33(11-9-28)12-13-36-27-24(30)14-20(29)15-25(27)31/h5-6,14-17,34H,3-4,7-13,18H2,1-2H3
InChIKeyBOLQNUIAIMJCSS-UHFFFAOYSA-N
XLogP5.45
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?
The IUPAC name of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol (CID 22470903) is [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?
The canonical SMILES for [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol is COc1ccc2ncc(C)c(CCCC3(CO)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1.
What is the InChIKey of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?
The InChIKey is BOLQNUIAIMJCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O3/c1-19-17-32-26-6-5-21(35-2)16-23(26)22(19)4-3-7-28(18-34)8-10-33(11-9-28)12-13-36-27-24(30)14-20(29)15-25(27)31/h5-6,14-17,34H,3-4,7-13,18H2,1-2H3.
What are the key properties of [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol has a molecular weight of 502.58 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22470903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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