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

C29H33F3N2O4 — CID 22468928

IUPACethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCOc2cccc(F)c2F)CC1
InChIInChI=1S/C29H33F3N2O4/c1-3-37-28(35)29(11-5-6-21-22-18-20(36-2)9-10-25(22)33-19-24(21)31)12-14-34(15-13-29)16-17-38-26-8-4-7-23(30)27(26)32/h4,7-10,18-19H,3,5-6,11-17H2,1-2H3
InChIKeyUDOQIVHFFFYRQD-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.71
Rot. Bonds11

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

ethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate (PubChem CID 22468928) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is ethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
PubChem CID22468928
Molecular FormulaC29H33F3N2O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Nameethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCOc2cccc(F)c2F)CC1
InChIInChI=1S/C29H33F3N2O4/c1-3-37-28(35)29(11-5-6-21-22-18-20(36-2)9-10-25(22)33-19-24(21)31)12-14-34(15-13-29)16-17-38-26-8-4-7-23(30)27(26)32/h4,7-10,18-19H,3,5-6,11-17H2,1-2H3
InChIKeyUDOQIVHFFFYRQD-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-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate with MolForge

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Related Compounds

Quinine acetate
CID 266124
Rpr260243
CID 11466357
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
sodium (2S,3R)-3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145955958
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
Sodium 5,5-bis[4-(quinolin-2-ylmethoxy)phenyl]hexanoate
CID 23683328
(3R,4R)-1-[3-(2,5-difluorophenyl)cyclobutyl]-4-[(3S)-3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-3-carboxylic acid
CID 25114847
Sodium 4,4-bis[4-[(6-fluoroquinolin-2-yl)methoxy]phenyl]pentanoate
CID 44341249
5,5-dimethyl-4-(pyridin-4-yl)-3-(4-(quinolin-2-ylmethoxy)phenyl)furan-2(5H)-one
CID 44539913
2-(2,6-difluorophenyl)-N-(pyridin-3-ylmethyl)-N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 54575103
N-(pyridin-3-ylmethyl)-N-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
CID 54575159

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate (CID 22468928) is ethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate is CCOC(=O)C1(CCCc2c(F)cnc3ccc(OC)cc23)CCN(CCOc2cccc(F)c2F)CC1.
What is the InChIKey of ethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate?
The InChIKey is UDOQIVHFFFYRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-3-37-28(35)29(11-5-6-21-22-18-20(36-2)9-10-25(22)33-19-24(21)31)12-14-34(15-13-29)16-17-38-26-8-4-7-23(30)27(26)32/h4,7-10,18-19H,3,5-6,11-17H2,1-2H3.
What are the key properties of ethyl 1-[2-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate?
ethyl 1-[2-(2,3-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-(2,3-difluorophenoxy)ethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]piperidine-4-carboxylate is sourced from PubChem (CID 22468928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).