ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate

C29H33F3N2O4 — CID 22471106

IUPACethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCOc2cc(F)ccc2F)CC1
InChIInChI=1S/C29H33F3N2O4/c1-3-37-28(35)29(10-4-5-22-23-18-21(36-2)7-9-26(23)33-19-25(22)32)11-13-34(14-12-29)15-16-38-27-17-20(30)6-8-24(27)31/h6-9,17-19H,3-5,10-16H2,1-2H3
InChIKeyQEUPLCMMIVXDEQ-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.71
Rot. Bonds11

About ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate

ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate (PubChem CID 22471106) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
PubChem CID22471106
Molecular FormulaC29H33F3N2O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Nameethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCOc2cc(F)ccc2F)CC1
InChIInChI=1S/C29H33F3N2O4/c1-3-37-28(35)29(10-4-5-22-23-18-21(36-2)7-9-26(23)33-19-25(22)32)11-13-34(14-12-29)15-16-38-27-17-20(30)6-8-24(27)31/h6-9,17-19H,3-5,10-16H2,1-2H3
InChIKeyQEUPLCMMIVXDEQ-UHFFFAOYSA-N
XLogP5.71
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxypiperidine-4-carboxamide
CID 22468616
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetate
CID 22468938
2-[4-[3-(3-chloro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,5-difluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 22468939
4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
CID 22469843
1-[2-(3,5-difluorophenoxy)ethyl]-4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]piperidine-4-carboxylic acid
CID 22470522
1-[2-(3,5-difluorophenoxy)ethyl]-N-hydroxy-4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]piperidine-4-carboxamide
CID 22470095
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid
CID 22469410
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(2,4,6-trifluorophenyl)prop-2-ynyl]piperidine-4-carboxamide
CID 22470665
methyl 1-[2-(2,6-difluorophenyl)sulfanylethyl]-3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]pyrrolidine-3-carboxylate
CID 90923145
2-[4-[3-[3-(dimethylamino)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidin-4-yl]acetic acid
CID 22470683
3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 21113178
[4-[3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
CID 22470903

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate (CID 22471106) is ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate is CCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCOc2cc(F)ccc2F)CC1.
What is the InChIKey of ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate?
The InChIKey is QEUPLCMMIVXDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-3-37-28(35)29(10-4-5-22-23-18-21(36-2)7-9-26(23)33-19-25(22)32)11-13-34(14-12-29)15-16-38-27-17-20(30)6-8-24(27)31/h6-9,17-19H,3-5,10-16H2,1-2H3.
What are the key properties of ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate?
ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate has a molecular weight of 530.59 g/mol, XLogP of 5.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2,5-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate is sourced from PubChem (CID 22471106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).