[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol

C28H33F3N2O3 — CID 22470597

IUPAC[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CF)c(CCCC3(CO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H33F3N2O3/c1-35-23-4-5-27-26(16-23)25(20(17-29)18-32-27)3-2-6-28(19-34)7-9-33(10-8-28)11-12-36-24-14-21(30)13-22(31)15-24/h4-5,13-16,18,34H,2-3,6-12,17,19H2,1H3
InChIKeyMWUOLPAJBHLVLZ-UHFFFAOYSA-N
MW502.58 g/mol
LogP5.47
Rot. Bonds11

About [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol

[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol (PubChem CID 22470597) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
PubChem CID22470597
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Name[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol
SMILESCOc1ccc2ncc(CF)c(CCCC3(CO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1
InChIInChI=1S/C28H33F3N2O3/c1-35-23-4-5-27-26(16-23)25(20(17-29)18-32-27)3-2-6-28(19-34)7-9-33(10-8-28)11-12-36-24-14-21(30)13-22(31)15-24/h4-5,13-16,18,34H,2-3,6-12,17,19H2,1H3
InChIKeyMWUOLPAJBHLVLZ-UHFFFAOYSA-N
XLogP5.47
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol with MolForge

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Related Compounds

[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22469985
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22470522
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22470903
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidin-4-yl]methanol
CID 22468413
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
CID 22470622
(1R)-3-[1-[2-(3,5-difluorophenoxy)ethyl]-4-(hydroxymethyl)piperidin-4-yl]-1-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propan-1-ol
CID 20797766
1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide
CID 22470095
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 22468616
1-[2-(3,5-difluoroanilino)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-N-hydroxypiperidine-4-carboxamide
CID 22470175
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22469843
[4-[3-[3-(aminomethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-cyclopentylsulfanylethyl)piperidin-4-yl]methanol
CID 22469387
[4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[3-(2,3,5-trifluorophenyl)propyl]piperidin-4-yl]methanol
CID 20796930

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol (CID 22470597) is [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol is COc1ccc2ncc(CF)c(CCCC3(CO)CCN(CCOc4cc(F)cc(F)c4)CC3)c2c1.
What is the InChIKey of [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol?
The InChIKey is MWUOLPAJBHLVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O3/c1-35-23-4-5-27-26(16-23)25(20(17-29)18-32-27)3-2-6-28(19-34)7-9-33(10-8-28)11-12-36-24-14-21(30)13-22(31)15-24/h4-5,13-16,18,34H,2-3,6-12,17,19H2,1H3.
What are the key properties of [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol?
[1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol has a molecular weight of 502.58 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22470597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).