ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate

C18H28BrFN2O2 — CID 162730128

IUPACethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate
SMILESCC.CCOC(=O)CC1CCCN(c2c(F)cc(Br)nc2CC)C1
InChIInChI=1S/C16H22BrFN2O2.C2H6/c1-3-13-16(12(18)9-14(17)19-13)20-7-5-6-11(10-20)8-15(21)22-4-2;1-2/h9,11H,3-8,10H2,1-2H3;1-2H3
InChIKeyIFKIQENVSHVXCB-UHFFFAOYSA-N
MW403.34 g/mol
LogP4.74
Rot. Bonds5

About ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate

ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate (PubChem CID 162730128) has the molecular formula C18H28BrFN2O2 and a molecular weight of 403.34 g/mol. Its IUPAC name is ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Nameethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate
PubChem CID162730128
Molecular FormulaC18H28BrFN2O2
Molecular Weight403.34 g/mol
Exact Mass402.13
IUPAC Nameethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate
SMILESCC.CCOC(=O)CC1CCCN(c2c(F)cc(Br)nc2CC)C1
InChIInChI=1S/C16H22BrFN2O2.C2H6/c1-3-13-16(12(18)9-14(17)19-13)20-7-5-6-11(10-20)8-15(21)22-4-2;1-2/h9,11H,3-8,10H2,1-2H3;1-2H3
InChIKeyIFKIQENVSHVXCB-UHFFFAOYSA-N
XLogP4.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate?
The IUPAC name of ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate (CID 162730128) is ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate.
What is the SMILES notation for ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate?
The canonical SMILES for ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate is CC.CCOC(=O)CC1CCCN(c2c(F)cc(Br)nc2CC)C1.
What is the InChIKey of ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate?
The InChIKey is IFKIQENVSHVXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O2.C2H6/c1-3-13-16(12(18)9-14(17)19-13)20-7-5-6-11(10-20)8-15(21)22-4-2;1-2/h9,11H,3-8,10H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate?
ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate has a molecular weight of 403.34 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 2-[1-(6-bromo-2-ethyl-4-fluoro-3-pyridinyl)piperidin-3-yl]acetate is sourced from PubChem (CID 162730128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).