N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine

C26H28F3N3O — CID 69070647

About N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine

N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine (PubChem CID 69070647) has the molecular formula C26H28F3N3O and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine.

Molecular Properties

• Compound Name: N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine
• PubChem CID: 69070647
• Molecular Formula: C26H28F3N3O
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.22
• IUPAC Name: N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine
• SMILES: COc1ccc2ncc(F)c(CCC3CCC(NCC=Cc4cc(F)ccc4F)CN3)c2c1
• InChI: InChI=1S/C26H28F3N3O/c1-33-21-8-11-26-23(14-21)22(25(29)16-32-26)9-7-19-5-6-20(15-31-19)30-12-2-3-17-13-18(27)4-10-24(17)28/h2-4,8,10-11,13-14,16,19-20,30-31H,5-7,9,12,15H2,1H3
• InChIKey: IGPKKEBCOAUUFH-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 46.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine?

The IUPAC name of N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine (CID 69070647) is N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine.

What is the SMILES notation for N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine?

The canonical SMILES for N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine is COc1ccc2ncc(F)c(CCC3CCC(NCC=Cc4cc(F)ccc4F)CN3)c2c1.

What is the InChIKey of N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine?

The InChIKey is IGPKKEBCOAUUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O/c1-33-21-8-11-26-23(14-21)22(25(29)16-32-26)9-7-19-5-6-20(15-31-19)30-12-2-3-17-13-18(27)4-10-24(17)28/h2-4,8,10-11,13-14,16,19-20,30-31H,5-7,9,12,15H2,1H3.

What are the key properties of N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine?

N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine has a molecular weight of 455.52 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,5-difluorophenyl)prop-2-enyl]-6-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethyl]piperidin-3-amine is sourced from PubChem (CID 69070647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).