ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate

C27H27BrF2N2O4 — CID 118960899

IUPACethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Br)cc3OC)n2)CC1
InChIInChI=1S/C27H27BrF2N2O4/c1-3-35-27(33)17-9-11-32(12-10-17)25-6-4-5-23(31-25)21-14-20(29)15-22(30)26(21)36-16-18-7-8-19(28)13-24(18)34-2/h4-8,13-15,17H,3,9-12,16H2,1-2H3
InChIKeyFOEQGZFZHVMFBT-UHFFFAOYSA-N
MW561.42 g/mol
LogP6.16
Rot. Bonds8

About ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 118960899) has the molecular formula C27H27BrF2N2O4 and a molecular weight of 561.42 g/mol. Its IUPAC name is ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID118960899
Molecular FormulaC27H27BrF2N2O4
Molecular Weight561.42 g/mol
Exact Mass560.11
IUPAC Nameethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Br)cc3OC)n2)CC1
InChIInChI=1S/C27H27BrF2N2O4/c1-3-35-27(33)17-9-11-32(12-10-17)25-6-4-5-23(31-25)21-14-20(29)15-22(30)26(21)36-16-18-7-8-19(28)13-24(18)34-2/h4-8,13-15,17H,3,9-12,16H2,1-2H3
InChIKeyFOEQGZFZHVMFBT-UHFFFAOYSA-N
XLogP6.16
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.42
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[6-[2-[[4-[1-(3-ethoxy-3-oxopropanoyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 118960954
tert-butyl 4-[5-[[2-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]-4,6-difluorophenoxy]methyl]-6-methyl-2-pyridinyl]piperidine-1-carboxylate
CID 118960828
1-[6-[3,5-difluoro-2-[[4-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 118960920
1-[6-[3,5-difluoro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 140814989
3-[4-[4-[[2,4-difluoro-6-(6-piperidin-1-yl-2-pyridinyl)phenoxy]methyl]-3-methylphenyl]piperidin-1-yl]-3-oxopropanenitrile
CID 150527786
ethyl 1-[4-[2-[(4-bromo-2-methylphenyl)methoxy]-5-methylphenyl]pyrimidin-2-yl]piperidine-4-carboxylate
CID 68718698
1-[4-[3,5-difluoro-2-[[2-methoxy-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 142798583
1-[6-[5-chloro-2-[[4-(4-fluorophenyl)-2-methylphenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 68870155
tert-butyl 4-[4-[[2-chloro-6-[6-(4-ethoxycarbonylpiperidin-1-yl)-2-pyridinyl]phenoxy]methyl]-3-methylphenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118960955
ethyl 1-[2-(4-bromo-2-fluorophenoxy)acetyl]piperidine-4-carboxylate
CID 78766115
1-[6-[2-[[4-[1-(2-cyanoacetyl)piperidin-4-yl]-2-methylphenyl]methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-2-carboxylic acid
CID 142798599
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 118960899) is ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Br)cc3OC)n2)CC1.
What is the InChIKey of ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is FOEQGZFZHVMFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrF2N2O4/c1-3-35-27(33)17-9-11-32(12-10-17)25-6-4-5-23(31-25)21-14-20(29)15-22(30)26(21)36-16-18-7-8-19(28)13-24(18)34-2/h4-8,13-15,17H,3,9-12,16H2,1-2H3.
What are the key properties of ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 561.42 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[2-[(4-bromo-2-methoxyphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 118960899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).