3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide

C25H26F2N4O — CID 10478176

IUPAC3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(N3CCC(C)(c4ccccc4)CC3)c(F)c(C)c2F)c1
InChIInChI=1S/C25H26F2N4O/c1-16-20(26)23(31-13-11-25(2,12-14-31)18-8-4-3-5-9-18)30-24(21(16)27)32-19-10-6-7-17(15-19)22(28)29/h3-10,15H,11-14H2,1-2H3,(H3,28,29)
InChIKeyQGIPJVHEMNUPHU-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.30
Rot. Bonds5

About 3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide

3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide (PubChem CID 10478176) has the molecular formula C25H26F2N4O and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide
PubChem CID10478176
Molecular FormulaC25H26F2N4O
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(Oc2nc(N3CCC(C)(c4ccccc4)CC3)c(F)c(C)c2F)c1
InChIInChI=1S/C25H26F2N4O/c1-16-20(26)23(31-13-11-25(2,12-14-31)18-8-4-3-5-9-18)30-24(21(16)27)32-19-10-6-7-17(15-19)22(28)29/h3-10,15H,11-14H2,1-2H3,(H3,28,29)
InChIKeyQGIPJVHEMNUPHU-UHFFFAOYSA-N
XLogP5.30
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide?
The IUPAC name of 3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide (CID 10478176) is 3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide.
What is the SMILES notation for 3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide?
The canonical SMILES for 3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(Oc2nc(N3CCC(C)(c4ccccc4)CC3)c(F)c(C)c2F)c1.
What is the InChIKey of 3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide?
The InChIKey is QGIPJVHEMNUPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O/c1-16-20(26)23(31-13-11-25(2,12-14-31)18-8-4-3-5-9-18)30-24(21(16)27)32-19-10-6-7-17(15-19)22(28)29/h3-10,15H,11-14H2,1-2H3,(H3,28,29).
What are the key properties of 3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide?
3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide has a molecular weight of 436.51 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-difluoro-4-methyl-6-(4-methyl-4-phenylpiperidin-1-yl)-2-pyridinyl]oxy]benzenecarboximidamide is sourced from PubChem (CID 10478176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).