3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride

C22H18Cl2F4N2O — CID 87361678

About 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride

3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride (PubChem CID 87361678) has the molecular formula C22H18Cl2F4N2O and a molecular weight of 473.30 g/mol. Its IUPAC name is 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
• PubChem CID: 87361678
• Molecular Formula: C22H18Cl2F4N2O
• Molecular Weight: 473.30 g/mol
• Exact Mass: 472.07
• IUPAC Name: 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
• SMILES: Cl.Cl.Fc1cccc(-c2ccc(/C=C3/CCCN=C3c3cccnc3)o2)c1C(F)(F)F
• InChI: InChI=1S/C22H16F4N2O.2ClH/c23-18-7-1-6-17(20(18)22(24,25)26)19-9-8-16(29-19)12-14-4-3-11-28-21(14)15-5-2-10-27-13-15;;/h1-2,5-10,12-13H,3-4,11H2;2*1H/b14-12-
• InChIKey: UYKZVXKSHORMQP-NEKXZPCZSA-N
• XLogP: 7.01
• TPSA: 38.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.30
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?

The IUPAC name of 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride (CID 87361678) is 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride.

What is the SMILES notation for 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?

The canonical SMILES for 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride is Cl.Cl.Fc1cccc(-c2ccc(/C=C3/CCCN=C3c3cccnc3)o2)c1C(F)(F)F.

What is the InChIKey of 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?

The InChIKey is UYKZVXKSHORMQP-NEKXZPCZSA-N. The full InChI is InChI=1S/C22H16F4N2O.2ClH/c23-18-7-1-6-17(20(18)22(24,25)26)19-9-8-16(29-19)12-14-4-3-11-28-21(14)15-5-2-10-27-13-15;;/h1-2,5-10,12-13H,3-4,11H2;2*1H/b14-12-;;.

What are the key properties of 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?

3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride has a molecular weight of 473.30 g/mol, XLogP of 7.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[[5-[3-fluoro-2-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride is sourced from PubChem (CID 87361678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).