2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine

C36H36F2N2O3 — CID 170707040

IUPAC2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine
SMILESCOC(OC)C1CCN(c2ccc(C3=C(c4ccccc4)CC(F)(F)c4cc(OCc5ccccc5)ccc43)nc2)CC1
InChIInChI=1S/C36H36F2N2O3/c1-41-35(42-2)27-17-19-40(20-18-27)28-13-16-33(39-23-28)34-30-15-14-29(43-24-25-9-5-3-6-10-25)21-32(30)36(37,38)22-31(34)26-11-7-4-8-12-26/h3-16,21,23,27,35H,17-20,22,24H2,1-2H3
InChIKeyUBSPAJURQFZVQN-UHFFFAOYSA-N
MW582.69 g/mol
LogP7.95
Rot. Bonds9

About 2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine

2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine (PubChem CID 170707040) has the molecular formula C36H36F2N2O3 and a molecular weight of 582.69 g/mol. Its IUPAC name is 2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine.

Molecular Properties

Compound Name2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine
PubChem CID170707040
Molecular FormulaC36H36F2N2O3
Molecular Weight582.69 g/mol
Exact Mass582.27
IUPAC Name2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine
SMILESCOC(OC)C1CCN(c2ccc(C3=C(c4ccccc4)CC(F)(F)c4cc(OCc5ccccc5)ccc43)nc2)CC1
InChIInChI=1S/C36H36F2N2O3/c1-41-35(42-2)27-17-19-40(20-18-27)28-13-16-33(39-23-28)34-30-15-14-29(43-24-25-9-5-3-6-10-25)21-32(30)36(37,38)22-31(34)26-11-7-4-8-12-26/h3-16,21,23,27,35H,17-20,22,24H2,1-2H3
InChIKeyUBSPAJURQFZVQN-UHFFFAOYSA-N
XLogP7.95
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.69
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine?
The IUPAC name of 2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine (CID 170707040) is 2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine.
What is the SMILES notation for 2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine?
The canonical SMILES for 2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine is COC(OC)C1CCN(c2ccc(C3=C(c4ccccc4)CC(F)(F)c4cc(OCc5ccccc5)ccc43)nc2)CC1.
What is the InChIKey of 2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine?
The InChIKey is UBSPAJURQFZVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N2O3/c1-41-35(42-2)27-17-19-40(20-18-27)28-13-16-33(39-23-28)34-30-15-14-29(43-24-25-9-5-3-6-10-25)21-32(30)36(37,38)22-31(34)26-11-7-4-8-12-26/h3-16,21,23,27,35H,17-20,22,24H2,1-2H3.
What are the key properties of 2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine?
2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine has a molecular weight of 582.69 g/mol, XLogP of 7.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoro-2-phenyl-6-phenylmethoxy-3H-naphthalen-1-yl)-5-[4-(dimethoxymethyl)piperidin-1-yl]pyridine is sourced from PubChem (CID 170707040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).