ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate

C26H33F2NO3 — CID 155906430

IUPACethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@H]1CCN(CCCOC(c2ccc(F)cc2)c2cccc(F)c2)C[C@@H]1C
InChIInChI=1S/C26H33F2NO3/c1-3-31-25(30)17-21-12-14-29(18-19(21)2)13-5-15-32-26(20-8-10-23(27)11-9-20)22-6-4-7-24(28)16-22/h4,6-11,16,19,21,26H,3,5,12-15,17-18H2,1-2H3/t19-,21+,26?/m0/s1
InChIKeyFLOCYGLLGZRUSA-XDWHKTABSA-N
MW445.55 g/mol
LogP5.37
Rot. Bonds10

About ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate

ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate (PubChem CID 155906430) has the molecular formula C26H33F2NO3 and a molecular weight of 445.55 g/mol. Its IUPAC name is ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate
PubChem CID155906430
Molecular FormulaC26H33F2NO3
Molecular Weight445.55 g/mol
Exact Mass445.24
IUPAC Nameethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate
SMILESCCOC(=O)C[C@H]1CCN(CCCOC(c2ccc(F)cc2)c2cccc(F)c2)C[C@@H]1C
InChIInChI=1S/C26H33F2NO3/c1-3-31-25(30)17-21-12-14-29(18-19(21)2)13-5-15-32-26(20-8-10-23(27)11-9-20)22-6-4-7-24(28)16-22/h4,6-11,16,19,21,26H,3,5,12-15,17-18H2,1-2H3/t19-,21+,26?/m0/s1
InChIKeyFLOCYGLLGZRUSA-XDWHKTABSA-N
XLogP5.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate (CID 155906430) is ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate is CCOC(=O)C[C@H]1CCN(CCCOC(c2ccc(F)cc2)c2cccc(F)c2)C[C@@H]1C.
What is the InChIKey of ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate?
The InChIKey is FLOCYGLLGZRUSA-XDWHKTABSA-N. The full InChI is InChI=1S/C26H33F2NO3/c1-3-31-25(30)17-21-12-14-29(18-19(21)2)13-5-15-32-26(20-8-10-23(27)11-9-20)22-6-4-7-24(28)16-22/h4,6-11,16,19,21,26H,3,5,12-15,17-18H2,1-2H3/t19-,21+,26?/m0/s1.
What are the key properties of ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate?
ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate has a molecular weight of 445.55 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,4R)-1-[3-[(3-fluorophenyl)-(4-fluorophenyl)methoxy]propyl]-3-methylpiperidin-4-yl]acetate is sourced from PubChem (CID 155906430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).