4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid

C27H30F2N2O4 — CID 22468846

IUPAC4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(CCOc4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C27H30F2N2O4/c1-34-20-7-8-25-23(17-20)22(24(29)18-30-25)6-3-9-27(26(32)33)10-12-31(13-11-27)14-15-35-21-5-2-4-19(28)16-21/h2,4-5,7-8,16-18H,3,6,9-15H2,1H3,(H,32,33)
InChIKeyWYYLSYDFHXPCHT-UHFFFAOYSA-N
MW484.54 g/mol
LogP5.09
Rot. Bonds10

About 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 22468846) has the molecular formula C27H30F2N2O4 and a molecular weight of 484.54 g/mol. Its IUPAC name is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid
PubChem CID22468846
Molecular FormulaC27H30F2N2O4
Molecular Weight484.54 g/mol
Exact Mass484.22
IUPAC Name4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(CCOc4cccc(F)c4)CC3)c2c1
InChIInChI=1S/C27H30F2N2O4/c1-34-20-7-8-25-23(17-20)22(24(29)18-30-25)6-3-9-27(26(32)33)10-12-31(13-11-27)14-15-35-21-5-2-4-19(28)16-21/h2,4-5,7-8,16-18H,3,6,9-15H2,1H3,(H,32,33)
InChIKeyWYYLSYDFHXPCHT-UHFFFAOYSA-N
XLogP5.09
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.54
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Quinine acetate
CID 266124
Abt-080
CID 9850972
Rpr260243
CID 11466357
Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]-
CID 11627859
3-[3-Tert-butylsulfanyl-5-[(6-fluoroquinolin-2-yl)methoxy]-1-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid
CID 16226272
3-[3-Tert-butylsulfanyl-1-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
CID 56850666
2-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)acetic acid
CID 46933993
Methyl 2-(4-((8-(3-methoxyphenyl)quinolin-6-yl)methoxy)phenyl)acetate
CID 49866268
6-[4-(3-Methoxy-phenyl)-quinolin-2-yloxy]-2,2-dimethyl-hexanoic acid
CID 10430678
3,3-Bis[4-(quinolin-2-ylmethoxy)phenyl]butanoic acid
CID 10506952
2,2-Bis[4-(quinolin-2-ylmethoxy)phenyl]propanoic acid
CID 10554919
5,5-Bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoic acid
CID 10627461

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid (CID 22468846) is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(CCOc4cccc(F)c4)CC3)c2c1.
What is the InChIKey of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid?
The InChIKey is WYYLSYDFHXPCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N2O4/c1-34-20-7-8-25-23(17-20)22(24(29)18-30-25)6-3-9-27(26(32)33)10-12-31(13-11-27)14-15-35-21-5-2-4-19(28)16-21/h2,4-5,7-8,16-18H,3,6,9-15H2,1H3,(H,32,33).
What are the key properties of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid?
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 484.54 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenoxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22468846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).