4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline

C26H29F3N2O2 — CID 151479171

IUPAC4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline
SMILESCOc1ccc2ncc(F)c(CCCC3CCN(CCOc4c(F)cccc4F)CC3)c2c1
InChIInChI=1S/C26H29F3N2O2/c1-32-19-8-9-25-21(16-19)20(24(29)17-30-25)5-2-4-18-10-12-31(13-11-18)14-15-33-26-22(27)6-3-7-23(26)28/h3,6-9,16-18H,2,4-5,10-15H2,1H3
InChIKeyPMCFSSFEHGIFKP-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.77
Rot. Bonds9

About 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline

4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline (PubChem CID 151479171) has the molecular formula C26H29F3N2O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline.

Molecular Properties

Compound Name4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline
PubChem CID151479171
Molecular FormulaC26H29F3N2O2
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline
SMILESCOc1ccc2ncc(F)c(CCCC3CCN(CCOc4c(F)cccc4F)CC3)c2c1
InChIInChI=1S/C26H29F3N2O2/c1-32-19-8-9-25-21(16-19)20(24(29)17-30-25)5-2-4-18-10-12-31(13-11-18)14-15-33-26-22(27)6-3-7-23(26)28/h3,6-9,16-18H,2,4-5,10-15H2,1H3
InChIKeyPMCFSSFEHGIFKP-UHFFFAOYSA-N
XLogP5.77
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline with MolForge

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Related Compounds

3-chloro-6-methoxy-4-[3-[1-(2-pyridin-2-ylsulfanylethyl)piperidin-4-yl]propyl]quinoline
CID 151638577
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22470903
2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid
CID 174452055
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 22643929
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 22468616
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid
CID 22643876
ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
CID 22471106
2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
CID 174452056
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 10278774
methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate
CID 90923145
[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22469985
N-hydroxy-2-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxamide
CID 175240964

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline?
The IUPAC name of 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline (CID 151479171) is 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline.
What is the SMILES notation for 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline?
The canonical SMILES for 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline is COc1ccc2ncc(F)c(CCCC3CCN(CCOc4c(F)cccc4F)CC3)c2c1.
What is the InChIKey of 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline?
The InChIKey is PMCFSSFEHGIFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2/c1-32-19-8-9-25-21(16-19)20(24(29)17-30-25)5-2-4-18-10-12-31(13-11-18)14-15-33-26-22(27)6-3-7-23(26)28/h3,6-9,16-18H,2,4-5,10-15H2,1H3.
What are the key properties of 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline?
4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline has a molecular weight of 458.52 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline is sourced from PubChem (CID 151479171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).