N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid

C85H63F6N9O8 — CID 163560134

About N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid

N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid (PubChem CID 163560134) has the molecular formula C85H63F6N9O8 and a molecular weight of 1452.48 g/mol. Its IUPAC name is N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid.

Molecular Properties

• Compound Name: N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid
• PubChem CID: 163560134
• Molecular Formula: C85H63F6N9O8
• Molecular Weight: 1452.48 g/mol
• Exact Mass: 1451.47
• IUPAC Name: N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid
• SMILES: NC(CN1C(=O)c2ccccc2C1=O)c1cccc(F)c1.NCC(NC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1)c1cccc(F)c1.O=C(NC(CN1C(=O)c2ccccc2C1=O)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1.O=C(O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1
• InChI: InChI=1S/C31H21F2N3O3.C23H19F2N3O.C16H13FN2O2.C15H10FNO2/c32-23-8-4-6-20(14-23)27(17-36-30(38)24-9-1-2-10-25(24)31(36)39)35-29(37)21-7-3-5-18(13-21)19-11-12-22-16-34-28(33)26(22)15-19;24-19-6-2-4-16(10-19)21(12-26)28-23(29)17-5-1-3-14(9-17)15-7-8-18-13-27-22(25)20(18)11-15;17-11-5-3-4-10(8-11)14(18)9-19-15(20)12-6-1-2-7-13(12)16(19)21;16-14-13-7-10(4-5-12(13)8-17-14)9-2-1-3-11(6-9)15(18)19/h1-15,27H,16-17H2,(H,35,37);1-11,21H,12-13,26H2,(H,28,29);1-8,14H,9,18H2;1-7H,8H2,(H,18,19)
• InChIKey: FQNPNKYBWKZDIG-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 259.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1452.48
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid?

The IUPAC name of N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid (CID 163560134) is N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid.

What is the SMILES notation for N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid?

The canonical SMILES for N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid is NC(CN1C(=O)c2ccccc2C1=O)c1cccc(F)c1.NCC(NC(=O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1)c1cccc(F)c1.O=C(NC(CN1C(=O)c2ccccc2C1=O)c1cccc(F)c1)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1.O=C(O)c1cccc(-c2ccc3c(c2)C(F)=NC3)c1.

What is the InChIKey of N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid?

The InChIKey is FQNPNKYBWKZDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F2N3O3.C23H19F2N3O.C16H13FN2O2.C15H10FNO2/c32-23-8-4-6-20(14-23)27(17-36-30(38)24-9-1-2-10-25(24)31(36)39)35-29(37)21-7-3-5-18(13-21)19-11-12-22-16-34-28(33)26(22)15-19;24-19-6-2-4-16(10-19)21(12-26)28-23(29)17-5-1-3-14(9-17)15-7-8-18-13-27-22(25)20(18)11-15;17-11-5-3-4-10(8-11)14(18)9-19-15(20)12-6-1-2-7-13(12)16(19)21;16-14-13-7-10(4-5-12(13)8-17-14)9-2-1-3-11(6-9)15(18)19/h1-15,27H,16-17H2,(H,35,37);1-11,21H,12-13,26H2,(H,28,29);1-8,14H,9,18H2;1-7H,8H2,(H,18,19).

What are the key properties of N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid?

N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid has a molecular weight of 1452.48 g/mol, XLogP of 15.05, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;2-[2-amino-2-(3-fluorophenyl)ethyl]isoindole-1,3-dione;N-[2-(1,3-dioxoisoindol-2-yl)-1-(3-fluorophenyl)ethyl]-3-(3-fluoro-1H-isoindol-5-yl)benzamide;3-(3-fluoro-1H-isoindol-5-yl)benzoic acid is sourced from PubChem (CID 163560134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).