methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate

C20H21FN2O4 — CID 89283735

IUPACmethyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(F)cc1OCC1CCN(c2ccc(C=O)cn2)CC1
InChIInChI=1S/C20H21FN2O4/c1-26-20(25)17-4-3-16(21)10-18(17)27-13-14-6-8-23(9-7-14)19-5-2-15(12-24)11-22-19/h2-5,10-12,14H,6-9,13H2,1H3
InChIKeyVIIHQKAMEQHZSB-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.12
Rot. Bonds6

About methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate

methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate (PubChem CID 89283735) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
PubChem CID89283735
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Namemethyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(F)cc1OCC1CCN(c2ccc(C=O)cn2)CC1
InChIInChI=1S/C20H21FN2O4/c1-26-20(25)17-4-3-16(21)10-18(17)27-13-14-6-8-23(9-7-14)19-5-2-15(12-24)11-22-19/h2-5,10-12,14H,6-9,13H2,1H3
InChIKeyVIIHQKAMEQHZSB-UHFFFAOYSA-N
XLogP3.12
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate?
The IUPAC name of methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate (CID 89283735) is methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate is COC(=O)c1ccc(F)cc1OCC1CCN(c2ccc(C=O)cn2)CC1.
What is the InChIKey of methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate?
The InChIKey is VIIHQKAMEQHZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-26-20(25)17-4-3-16(21)10-18(17)27-13-14-6-8-23(9-7-14)19-5-2-15(12-24)11-22-19/h2-5,10-12,14H,6-9,13H2,1H3.
What are the key properties of methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate?
methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate has a molecular weight of 372.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 89283735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).