methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate

C20H25F2N3O3 — CID 162606849

IUPACmethyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate
SMILESCOC(=O)C1=CC=NC(c2ccc(OCCCN3CCC(F)(F)CC3)cn2)C1
InChIInChI=1S/C20H25F2N3O3/c1-27-19(26)15-5-8-23-18(13-15)17-4-3-16(14-24-17)28-12-2-9-25-10-6-20(21,22)7-11-25/h3-5,8,14,18H,2,6-7,9-13H2,1H3
InChIKeyZUSUSHMIYLMKLC-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.20
Rot. Bonds7

About methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate

methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate (PubChem CID 162606849) has the molecular formula C20H25F2N3O3 and a molecular weight of 393.43 g/mol. Its IUPAC name is methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate
PubChem CID162606849
Molecular FormulaC20H25F2N3O3
Molecular Weight393.43 g/mol
Exact Mass393.19
IUPAC Namemethyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate
SMILESCOC(=O)C1=CC=NC(c2ccc(OCCCN3CCC(F)(F)CC3)cn2)C1
InChIInChI=1S/C20H25F2N3O3/c1-27-19(26)15-5-8-23-18(13-15)17-4-3-16(14-24-17)28-12-2-9-25-10-6-20(21,22)7-11-25/h3-5,8,14,18H,2,6-7,9-13H2,1H3
InChIKeyZUSUSHMIYLMKLC-UHFFFAOYSA-N
XLogP3.20
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate?
The IUPAC name of methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate (CID 162606849) is methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate?
The canonical SMILES for methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate is COC(=O)C1=CC=NC(c2ccc(OCCCN3CCC(F)(F)CC3)cn2)C1.
What is the InChIKey of methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate?
The InChIKey is ZUSUSHMIYLMKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N3O3/c1-27-19(26)15-5-8-23-18(13-15)17-4-3-16(14-24-17)28-12-2-9-25-10-6-20(21,22)7-11-25/h3-5,8,14,18H,2,6-7,9-13H2,1H3.
What are the key properties of methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate?
methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate has a molecular weight of 393.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-(4,4-difluoropiperidin-1-yl)propoxy]-2-pyridinyl]-2,3-dihydropyridine-4-carboxylate is sourced from PubChem (CID 162606849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).