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

C27H27BrF2N2O3 — CID 68869437

IUPACethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Br)cc3C)n2)CC1
InChIInChI=1S/C27H27BrF2N2O3/c1-3-34-27(33)18-9-11-32(12-10-18)25-6-4-5-24(31-25)22-14-21(29)15-23(30)26(22)35-16-19-7-8-20(28)13-17(19)2/h4-8,13-15,18H,3,9-12,16H2,1-2H3
InChIKeyAJPMZNNDRVDXOI-UHFFFAOYSA-N
MW545.42 g/mol
LogP6.46
Rot. Bonds7

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

ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 68869437) has the molecular formula C27H27BrF2N2O3 and a molecular weight of 545.42 g/mol. Its IUPAC name is ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
PubChem CID68869437
Molecular FormulaC27H27BrF2N2O3
Molecular Weight545.42 g/mol
Exact Mass544.12
IUPAC Nameethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Br)cc3C)n2)CC1
InChIInChI=1S/C27H27BrF2N2O3/c1-3-34-27(33)18-9-11-32(12-10-18)25-6-4-5-24(31-25)22-14-21(29)15-23(30)26(22)35-16-19-7-8-20(28)13-17(19)2/h4-8,13-15,18H,3,9-12,16H2,1-2H3
InChIKeyAJPMZNNDRVDXOI-UHFFFAOYSA-N
XLogP6.46
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.42
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 68869437) is ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cccc(-c3cc(F)cc(F)c3OCc3ccc(Br)cc3C)n2)CC1.
What is the InChIKey of ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is AJPMZNNDRVDXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrF2N2O3/c1-3-34-27(33)18-9-11-32(12-10-18)25-6-4-5-24(31-25)22-14-21(29)15-23(30)26(22)35-16-19-7-8-20(28)13-17(19)2/h4-8,13-15,18H,3,9-12,16H2,1-2H3.
What are the key properties of ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate?
ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 545.42 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-[2-[(4-bromo-2-methylphenyl)methoxy]-3,5-difluorophenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 68869437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).