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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Related Compounds

ethyl 2-[1-(4-bromo-2-formylphenyl)pyrrolidin-3-yl]acetate
CID 23091112
2-[1-(5-bromopyrimidin-2-yl)piperidin-3-yl]acetamide
CID 133355987
ethyl 2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl]acetate
CID 83982086
2-[1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]acetamide
CID 133403773
methyl 2-[1-(5-bromo-6-fluoropyrazin-2-yl)pyrrolidin-3-yl]acetate
CID 142599995
ethyl 2-[(3R)-1-[2-(difluoromethyl)-6-[5-(hydroxymethyl)-1-methyltriazol-4-yl]-3-pyridinyl]piperidin-3-yl]acetate
CID 169096113
2-[6-[[5-chloro-2-[3-(2-ethoxy-2-oxoethyl)piperidin-1-yl]pyrimidin-4-yl]methyl]-1-methyl-2-oxoquinolin-3-yl]oxyacetic acid
CID 148759191
ethyl 2-[(3R)-1-[6-[5-[(4-cyclobutylpyrimidin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 162729968
4-(3-ethoxypiperidin-1-yl)-3,5-difluorobenzaldehyde
CID 55146964
2-[1-(2,3,4,5,6-pentafluorophenyl)piperidin-3-yl]acetic acid
CID 62691305
ethyl 2-[1-[6-[5-[(4-cyclobutyl-1,3,5-triazin-2-yl)oxymethyl]-1-methyltriazol-4-yl]-2-ethyl-3-pyridinyl]piperidin-3-yl]acetate
CID 175461648
1-[1-[2,6-difluoro-4-(4-methyl-6-propoxypyrimidin-2-yl)phenyl]pyrrolidin-3-yl]propan-2-one
CID 148863100

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).