2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione

C27H23ClF2N2O3 — CID 176931879

About 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione

2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione (PubChem CID 176931879) has the molecular formula C27H23ClF2N2O3 and a molecular weight of 496.94 g/mol. Its IUPAC name is 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione
• PubChem CID: 176931879
• Molecular Formula: C27H23ClF2N2O3
• Molecular Weight: 496.94 g/mol
• Exact Mass: 496.14
• IUPAC Name: 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione
• SMILES: COc1cc(C2CCN(c3cc(Cl)c(C)cc3F)CC2)c(F)cc1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C27H23ClF2N2O3/c1-15-11-22(30)23(13-20(15)28)31-9-7-16(8-10-31)19-12-25(35-2)24(14-21(19)29)32-26(33)17-5-3-4-6-18(17)27(32)34/h3-6,11-14,16H,7-10H2,1-2H3
• InChIKey: WTLFHUVSDNWIIT-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.94
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione (CID 176931879) is 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione is COc1cc(C2CCN(c3cc(Cl)c(C)cc3F)CC2)c(F)cc1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione?

The InChIKey is WTLFHUVSDNWIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N2O3/c1-15-11-22(30)23(13-20(15)28)31-9-7-16(8-10-31)19-12-25(35-2)24(14-21(19)29)32-26(33)17-5-3-4-6-18(17)27(32)34/h3-6,11-14,16H,7-10H2,1-2H3.

What are the key properties of 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione?

2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione has a molecular weight of 496.94 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(5-chloro-2-fluoro-4-methylphenyl)piperidin-4-yl]-5-fluoro-2-methoxyphenyl]isoindole-1,3-dione is sourced from PubChem (CID 176931879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).