4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine

C25H36F2N2O2 — CID 175916401

IUPAC4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine
SMILESCCCCOC(OCCCC)C1CCN(c2cc(F)c(C3=CCN=CC3)c(F)c2)CC1
InChIInChI=1S/C25H36F2N2O2/c1-3-5-15-30-25(31-16-6-4-2)20-9-13-29(14-10-20)21-17-22(26)24(23(27)18-21)19-7-11-28-12-8-19/h7,12,17-18,20,25H,3-6,8-11,13-16H2,1-2H3
InChIKeyWBAARJRJTLGITE-UHFFFAOYSA-N
MW434.57 g/mol
LogP6.00
Rot. Bonds11

About 4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine

4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine (PubChem CID 175916401) has the molecular formula C25H36F2N2O2 and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine.

Molecular Properties

Compound Name4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine
PubChem CID175916401
Molecular FormulaC25H36F2N2O2
Molecular Weight434.57 g/mol
Exact Mass434.27
IUPAC Name4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine
SMILESCCCCOC(OCCCC)C1CCN(c2cc(F)c(C3=CCN=CC3)c(F)c2)CC1
InChIInChI=1S/C25H36F2N2O2/c1-3-5-15-30-25(31-16-6-4-2)20-9-13-29(14-10-20)21-17-22(26)24(23(27)18-21)19-7-11-28-12-8-19/h7,12,17-18,20,25H,3-6,8-11,13-16H2,1-2H3
InChIKeyWBAARJRJTLGITE-UHFFFAOYSA-N
XLogP6.00
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.57
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine?
The IUPAC name of 4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine (CID 175916401) is 4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine.
What is the SMILES notation for 4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine?
The canonical SMILES for 4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine is CCCCOC(OCCCC)C1CCN(c2cc(F)c(C3=CCN=CC3)c(F)c2)CC1.
What is the InChIKey of 4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine?
The InChIKey is WBAARJRJTLGITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N2O2/c1-3-5-15-30-25(31-16-6-4-2)20-9-13-29(14-10-20)21-17-22(26)24(23(27)18-21)19-7-11-28-12-8-19/h7,12,17-18,20,25H,3-6,8-11,13-16H2,1-2H3.
What are the key properties of 4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine?
4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine has a molecular weight of 434.57 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(dibutoxymethyl)piperidin-1-yl]-2,6-difluorophenyl]-2,5-dihydropyridine is sourced from PubChem (CID 175916401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).