N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide

C37H38F2N4O3 — CID 157051416

About N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide

N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 157051416) has the molecular formula C37H38F2N4O3 and a molecular weight of 624.73 g/mol. Its IUPAC name is N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 157051416
• Molecular Formula: C37H38F2N4O3
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.29
• IUPAC Name: N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: COCCCc1cc(N2CCN(C)CC2)ccc1C(=O)NC1=NCc2cc(-c3ccc(O)c(F)c3)c(Cc3cccc(F)c3)cc21
• InChI: InChI=1S/C37H38F2N4O3/c1-42-12-14-43(15-13-42)30-9-10-31(25(19-30)6-4-16-46-2)37(45)41-36-33-20-27(17-24-5-3-7-29(38)18-24)32(21-28(33)23-40-36)26-8-11-35(44)34(39)22-26/h3,5,7-11,18-22,44H,4,6,12-17,23H2,1-2H3,(H,40,41,45)
• InChIKey: AAGDQLLMBAOQIN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 77.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide (CID 157051416) is N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide.

What is the SMILES notation for N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide?

The canonical SMILES for N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide is COCCCc1cc(N2CCN(C)CC2)ccc1C(=O)NC1=NCc2cc(-c3ccc(O)c(F)c3)c(Cc3cccc(F)c3)cc21.

What is the InChIKey of N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide?

The InChIKey is AAGDQLLMBAOQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N4O3/c1-42-12-14-43(15-13-42)30-9-10-31(25(19-30)6-4-16-46-2)37(45)41-36-33-20-27(17-24-5-3-7-29(38)18-24)32(21-28(33)23-40-36)26-8-11-35(44)34(39)22-26/h3,5,7-11,18-22,44H,4,6,12-17,23H2,1-2H3,(H,40,41,45).

What are the key properties of N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide?

N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 624.73 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(3-fluoro-4-hydroxyphenyl)-6-[(3-fluorophenyl)methyl]-3H-isoindol-1-yl]-2-(3-methoxypropyl)-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 157051416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).