N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide

C42H36BrCl4FN6O2 — CID 87610744

About N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide

N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide (PubChem CID 87610744) has the molecular formula C42H36BrCl4FN6O2 and a molecular weight of 897.50 g/mol. Its IUPAC name is N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
• PubChem CID: 87610744
• Molecular Formula: C42H36BrCl4FN6O2
• Molecular Weight: 897.50 g/mol
• Exact Mass: 894.08
• IUPAC Name: N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide
• SMILES: O=C(NC1CCN(c2nccc3cc(Br)ccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3cc(F)ccc23)CC1)c1cccc(Cl)c1Cl
• InChI: InChI=1S/C21H18BrCl2N3O.C21H18Cl2FN3O/c22-14-4-5-16-13(12-14)6-9-25-20(16)27-10-7-15(8-11-27)26-21(28)17-2-1-3-18(23)19(17)24;22-18-3-1-2-17(19(18)23)21(28)26-15-7-10-27(11-8-15)20-16-5-4-14(24)12-13(16)6-9-25-20/h2*1-6,9,12,15H,7-8,10-11H2,(H,26,28)
• InChIKey: JPCHJOSIXYWGES-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.50
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide?

The IUPAC name of N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide (CID 87610744) is N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide.

What is the SMILES notation for N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide?

The canonical SMILES for N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide is O=C(NC1CCN(c2nccc3cc(Br)ccc23)CC1)c1cccc(Cl)c1Cl.O=C(NC1CCN(c2nccc3cc(F)ccc23)CC1)c1cccc(Cl)c1Cl.

What is the InChIKey of N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide?

The InChIKey is JPCHJOSIXYWGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrCl2N3O.C21H18Cl2FN3O/c22-14-4-5-16-13(12-14)6-9-25-20(16)27-10-7-15(8-11-27)26-21(28)17-2-1-3-18(23)19(17)24;22-18-3-1-2-17(19(18)23)21(28)26-15-7-10-27(11-8-15)20-16-5-4-14(24)12-13(16)6-9-25-20/h2*1-6,9,12,15H,7-8,10-11H2,(H,26,28).

What are the key properties of N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide?

N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide has a molecular weight of 897.50 g/mol, XLogP of 10.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(6-bromoisoquinolin-1-yl)piperidin-4-yl]-2,3-dichlorobenzamide;2,3-dichloro-N-[1-(6-fluoroisoquinolin-1-yl)piperidin-4-yl]benzamide is sourced from PubChem (CID 87610744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).