ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate

C21H22F2N2O3 — CID 88602234

IUPACethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ncc(-c3ccc(C=O)c(F)c3)cc2F)CC1
InChIInChI=1S/C21H22F2N2O3/c1-2-28-20(27)9-14-5-7-25(8-6-14)21-19(23)11-17(12-24-21)15-3-4-16(13-26)18(22)10-15/h3-4,10-14H,2,5-9H2,1H3
InChIKeyISNXZPXXKGPRFG-UHFFFAOYSA-N
MW388.41 g/mol
LogP4.01
Rot. Bonds6

About ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate

ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate (PubChem CID 88602234) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
PubChem CID88602234
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Nameethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate
SMILESCCOC(=O)CC1CCN(c2ncc(-c3ccc(C=O)c(F)c3)cc2F)CC1
InChIInChI=1S/C21H22F2N2O3/c1-2-28-20(27)9-14-5-7-25(8-6-14)21-19(23)11-17(12-24-21)15-3-4-16(13-26)18(22)10-15/h3-4,10-14H,2,5-9H2,1H3
InChIKeyISNXZPXXKGPRFG-UHFFFAOYSA-N
XLogP4.01
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
The IUPAC name of ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate (CID 88602234) is ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
The canonical SMILES for ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate is CCOC(=O)CC1CCN(c2ncc(-c3ccc(C=O)c(F)c3)cc2F)CC1.
What is the InChIKey of ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
The InChIKey is ISNXZPXXKGPRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-2-28-20(27)9-14-5-7-25(8-6-14)21-19(23)11-17(12-24-21)15-3-4-16(13-26)18(22)10-15/h3-4,10-14H,2,5-9H2,1H3.
What are the key properties of ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate?
ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 388.41 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-fluoro-5-(3-fluoro-4-formylphenyl)-2-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 88602234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).